5-benzyl-12-(3,4-dichlorobenzoyl)-7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-(3-methylbutyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-(4-methyl-2-oxopentyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-N-(2-methylpropyl)-8-oxo-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-5-carboxamide;12-(3,4-dichlorobenzoyl)-8-oxo-7-phenyl-N-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-5-carboxamide;12-(3,4-dichlorobenzoyl)-7-phenyl-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

C169H150Cl12N26O16 — CID 158674432

IUPAC5-benzyl-12-(3,4-dichlorobenzoyl)-7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-(3-methylbutyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-(4-methyl-2-oxopentyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-N-(2-methylpropyl)-8-oxo-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-5-carboxamide;12-(3,4-dichlorobenzoyl)-8-oxo-7-phenyl-N-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-5-carboxamide;12-(3,4-dichlorobenzoyl)-7-phenyl-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCC(C)CC(=O)Cc1cnn2c3c(c(=O)n(-c4ccccc4)c12)CCN(C(=O)c1ccc(Cl)c(Cl)c1)C3.CC(C)CCc1cnn2c3c(c(=O)n(-c4ccccc4)c12)CCN(C(=O)c1ccc(Cl)c(Cl)c1)C3.CC(C)CNC(=O)c1cnn2c3c(c(=O)n(-c4ccccc4)c12)CCN(C(=O)c1ccc(Cl)c(Cl)c1)C3.CC(C)NC(=O)c1cnn2c3c(c(=O)n(-c4ccccc4)c12)CCN(C(=O)c1ccc(Cl)c(Cl)c1)C3.COc1ccc(Cn2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Cl)c(Cl)c2)CC3)cc1.O=C(c1ccc(Cl)c(Cl)c1)N1CCc2c(n3ncc(CCc4ccccc4)c3n(-c3ccccc3)c2=O)C1
InChIInChI=1S/C31H26Cl2N4O3.C30H24Cl2N4O2.C28H26Cl2N4O3.C27H25Cl2N5O3.C27H26Cl2N4O2.C26H23Cl2N5O3/c1-40-24-10-7-21(8-11-24)18-36-29-23(15-20-5-3-2-4-6-20)17-34-37(29)28-19-35(14-13-25(28)31(36)39)30(38)22-9-12-26(32)27(33)16-22;31-25-14-13-21(17-26(25)32)29(37)34-16-15-24-27(19-34)36-28(35(30(24)38)23-9-5-2-6-10-23)22(18-33-36)12-11-20-7-3-1-4-8-20;1-17(2)12-21(35)13-19-15-31-34-25-16-32(27(36)18-8-9-23(29)24(30)14-18)11-10-22(25)28(37)33(26(19)34)20-6-4-3-5-7-20;1-16(2)13-30-24(35)20-14-31-34-23-15-32(26(36)17-8-9-21(28)22(29)12-17)11-10-19(23)27(37)33(25(20)34)18-6-4-3-5-7-18;1-17(2)8-9-19-15-30-33-24-16-31(26(34)18-10-11-22(28)23(29)14-18)13-12-21(24)27(35)32(25(19)33)20-6-4-3-5-7-20;1-15(2)30-23(34)19-13-29-33-22-14-31(25(35)16-8-9-20(27)21(28)12-16)11-10-18(22)26(36)32(24(19)33)17-6-4-3-5-7-17/h2-12,16-17H,13-15,18-19H2,1H3;1-10,13-14,17-18H,11-12,15-16,19H2;3-9,14-15,17H,10-13,16H2,1-2H3;3-9,12,14,16H,10-11,13,15H2,1-2H3,(H,30,35);3-7,10-11,14-15,17H,8-9,12-13,16H2,1-2H3;3-9,12-13,15H,10-11,14H2,1-2H3,(H,30,34)
InChIKeyIEIMNHWAUWNPRM-UHFFFAOYSA-N
MW3226.66 g/mol
LogP30.66
Rot. Bonds31

About 5-benzyl-12-(3,4-dichlorobenzoyl)-7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-(3-methylbutyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-(4-methyl-2-oxopentyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-N-(2-methylpropyl)-8-oxo-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-5-carboxamide;12-(3,4-dichlorobenzoyl)-8-oxo-7-phenyl-N-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-5-carboxamide;12-(3,4-dichlorobenzoyl)-7-phenyl-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

5-benzyl-12-(3,4-dichlorobenzoyl)-7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-(3-methylbutyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-(4-methyl-2-oxopentyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-N-(2-methylpropyl)-8-oxo-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-5-carboxamide;12-(3,4-dichlorobenzoyl)-8-oxo-7-phenyl-N-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-5-carboxamide;12-(3,4-dichlorobenzoyl)-7-phenyl-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 158674432) has the molecular formula C169H150Cl12N26O16 and a molecular weight of 3226.66 g/mol. Its IUPAC name is 5-benzyl-12-(3,4-dichlorobenzoyl)-7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-(3-methylbutyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-(4-methyl-2-oxopentyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-N-(2-methylpropyl)-8-oxo-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-5-carboxamide;12-(3,4-dichlorobenzoyl)-8-oxo-7-phenyl-N-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-5-carboxamide;12-(3,4-dichlorobenzoyl)-7-phenyl-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

Compound Name5-benzyl-12-(3,4-dichlorobenzoyl)-7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-(3-methylbutyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-(4-methyl-2-oxopentyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-N-(2-methylpropyl)-8-oxo-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-5-carboxamide;12-(3,4-dichlorobenzoyl)-8-oxo-7-phenyl-N-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-5-carboxamide;12-(3,4-dichlorobenzoyl)-7-phenyl-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
PubChem CID158674432
Molecular FormulaC169H150Cl12N26O16
Molecular Weight3226.66 g/mol
Exact Mass3218.80
IUPAC Name5-benzyl-12-(3,4-dichlorobenzoyl)-7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-(3-methylbutyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-(4-methyl-2-oxopentyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-N-(2-methylpropyl)-8-oxo-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-5-carboxamide;12-(3,4-dichlorobenzoyl)-8-oxo-7-phenyl-N-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-5-carboxamide;12-(3,4-dichlorobenzoyl)-7-phenyl-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCC(C)CC(=O)Cc1cnn2c3c(c(=O)n(-c4ccccc4)c12)CCN(C(=O)c1ccc(Cl)c(Cl)c1)C3.CC(C)CCc1cnn2c3c(c(=O)n(-c4ccccc4)c12)CCN(C(=O)c1ccc(Cl)c(Cl)c1)C3.CC(C)CNC(=O)c1cnn2c3c(c(=O)n(-c4ccccc4)c12)CCN(C(=O)c1ccc(Cl)c(Cl)c1)C3.CC(C)NC(=O)c1cnn2c3c(c(=O)n(-c4ccccc4)c12)CCN(C(=O)c1ccc(Cl)c(Cl)c1)C3.COc1ccc(Cn2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Cl)c(Cl)c2)CC3)cc1.O=C(c1ccc(Cl)c(Cl)c1)N1CCc2c(n3ncc(CCc4ccccc4)c3n(-c3ccccc3)c2=O)C1
InChIInChI=1S/C31H26Cl2N4O3.C30H24Cl2N4O2.C28H26Cl2N4O3.C27H25Cl2N5O3.C27H26Cl2N4O2.C26H23Cl2N5O3/c1-40-24-10-7-21(8-11-24)18-36-29-23(15-20-5-3-2-4-6-20)17-34-37(29)28-19-35(14-13-25(28)31(36)39)30(38)22-9-12-26(32)27(33)16-22;31-25-14-13-21(17-26(25)32)29(37)34-16-15-24-27(19-34)36-28(35(30(24)38)23-9-5-2-6-10-23)22(18-33-36)12-11-20-7-3-1-4-8-20;1-17(2)12-21(35)13-19-15-31-34-25-16-32(27(36)18-8-9-23(29)24(30)14-18)11-10-22(25)28(37)33(26(19)34)20-6-4-3-5-7-20;1-16(2)13-30-24(35)20-14-31-34-23-15-32(26(36)17-8-9-21(28)22(29)12-17)11-10-19(23)27(37)33(25(20)34)18-6-4-3-5-7-18;1-17(2)8-9-19-15-30-33-24-16-31(26(34)18-10-11-22(28)23(29)14-18)13-12-21(24)27(35)32(25(19)33)20-6-4-3-5-7-20;1-15(2)30-23(34)19-13-29-33-22-14-31(25(35)16-8-9-20(27)21(28)12-16)11-10-18(22)26(36)32(24(19)33)17-6-4-3-5-7-17/h2-12,16-17H,13-15,18-19H2,1H3;1-10,13-14,17-18H,11-12,15-16,19H2;3-9,14-15,17H,10-13,16H2,1-2H3;3-9,12,14,16H,10-11,13,15H2,1-2H3,(H,30,35);3-7,10-11,14-15,17H,8-9,12-13,16H2,1-2H3;3-9,12-13,15H,10-11,14H2,1-2H3,(H,30,34)
InChIKeyIEIMNHWAUWNPRM-UHFFFAOYSA-N
XLogP30.66
TPSA442.16 Ų
H-Bond Donors2
H-Bond Acceptors34
Rotatable Bonds31
Heavy Atoms223
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003226.66
LogP ≤ 530.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1034

Analyze 5-benzyl-12-(3,4-dichlorobenzoyl)-7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-(3-methylbutyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-(4-methyl-2-oxopentyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-N-(2-methylpropyl)-8-oxo-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-5-carboxamide;12-(3,4-dichlorobenzoyl)-8-oxo-7-phenyl-N-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-5-carboxamide;12-(3,4-dichlorobenzoyl)-7-phenyl-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-12-(3,4-dichlorobenzoyl)-7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-(3-methylbutyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-(4-methyl-2-oxopentyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-N-(2-methylpropyl)-8-oxo-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-5-carboxamide;12-(3,4-dichlorobenzoyl)-8-oxo-7-phenyl-N-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-5-carboxamide;12-(3,4-dichlorobenzoyl)-7-phenyl-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The IUPAC name of 5-benzyl-12-(3,4-dichlorobenzoyl)-7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-(3-methylbutyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-(4-methyl-2-oxopentyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-N-(2-methylpropyl)-8-oxo-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-5-carboxamide;12-(3,4-dichlorobenzoyl)-8-oxo-7-phenyl-N-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-5-carboxamide;12-(3,4-dichlorobenzoyl)-7-phenyl-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 158674432) is 5-benzyl-12-(3,4-dichlorobenzoyl)-7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-(3-methylbutyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-(4-methyl-2-oxopentyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-N-(2-methylpropyl)-8-oxo-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-5-carboxamide;12-(3,4-dichlorobenzoyl)-8-oxo-7-phenyl-N-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-5-carboxamide;12-(3,4-dichlorobenzoyl)-7-phenyl-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.
What is the SMILES notation for 5-benzyl-12-(3,4-dichlorobenzoyl)-7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-(3-methylbutyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-(4-methyl-2-oxopentyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-N-(2-methylpropyl)-8-oxo-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-5-carboxamide;12-(3,4-dichlorobenzoyl)-8-oxo-7-phenyl-N-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-5-carboxamide;12-(3,4-dichlorobenzoyl)-7-phenyl-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The canonical SMILES for 5-benzyl-12-(3,4-dichlorobenzoyl)-7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-(3-methylbutyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-(4-methyl-2-oxopentyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-N-(2-methylpropyl)-8-oxo-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-5-carboxamide;12-(3,4-dichlorobenzoyl)-8-oxo-7-phenyl-N-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-5-carboxamide;12-(3,4-dichlorobenzoyl)-7-phenyl-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is CC(C)CC(=O)Cc1cnn2c3c(c(=O)n(-c4ccccc4)c12)CCN(C(=O)c1ccc(Cl)c(Cl)c1)C3.CC(C)CCc1cnn2c3c(c(=O)n(-c4ccccc4)c12)CCN(C(=O)c1ccc(Cl)c(Cl)c1)C3.CC(C)CNC(=O)c1cnn2c3c(c(=O)n(-c4ccccc4)c12)CCN(C(=O)c1ccc(Cl)c(Cl)c1)C3.CC(C)NC(=O)c1cnn2c3c(c(=O)n(-c4ccccc4)c12)CCN(C(=O)c1ccc(Cl)c(Cl)c1)C3.COc1ccc(Cn2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Cl)c(Cl)c2)CC3)cc1.O=C(c1ccc(Cl)c(Cl)c1)N1CCc2c(n3ncc(CCc4ccccc4)c3n(-c3ccccc3)c2=O)C1.
What is the InChIKey of 5-benzyl-12-(3,4-dichlorobenzoyl)-7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-(3-methylbutyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-(4-methyl-2-oxopentyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-N-(2-methylpropyl)-8-oxo-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-5-carboxamide;12-(3,4-dichlorobenzoyl)-8-oxo-7-phenyl-N-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-5-carboxamide;12-(3,4-dichlorobenzoyl)-7-phenyl-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The InChIKey is IEIMNHWAUWNPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2N4O3.C30H24Cl2N4O2.C28H26Cl2N4O3.C27H25Cl2N5O3.C27H26Cl2N4O2.C26H23Cl2N5O3/c1-40-24-10-7-21(8-11-24)18-36-29-23(15-20-5-3-2-4-6-20)17-34-37(29)28-19-35(14-13-25(28)31(36)39)30(38)22-9-12-26(32)27(33)16-22;31-25-14-13-21(17-26(25)32)29(37)34-16-15-24-27(19-34)36-28(35(30(24)38)23-9-5-2-6-10-23)22(18-33-36)12-11-20-7-3-1-4-8-20;1-17(2)12-21(35)13-19-15-31-34-25-16-32(27(36)18-8-9-23(29)24(30)14-18)11-10-22(25)28(37)33(26(19)34)20-6-4-3-5-7-20;1-16(2)13-30-24(35)20-14-31-34-23-15-32(26(36)17-8-9-21(28)22(29)12-17)11-10-19(23)27(37)33(25(20)34)18-6-4-3-5-7-18;1-17(2)8-9-19-15-30-33-24-16-31(26(34)18-10-11-22(28)23(29)14-18)13-12-21(24)27(35)32(25(19)33)20-6-4-3-5-7-20;1-15(2)30-23(34)19-13-29-33-22-14-31(25(35)16-8-9-20(27)21(28)12-16)11-10-18(22)26(36)32(24(19)33)17-6-4-3-5-7-17/h2-12,16-17H,13-15,18-19H2,1H3;1-10,13-14,17-18H,11-12,15-16,19H2;3-9,14-15,17H,10-13,16H2,1-2H3;3-9,12,14,16H,10-11,13,15H2,1-2H3,(H,30,35);3-7,10-11,14-15,17H,8-9,12-13,16H2,1-2H3;3-9,12-13,15H,10-11,14H2,1-2H3,(H,30,34).
What are the key properties of 5-benzyl-12-(3,4-dichlorobenzoyl)-7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-(3-methylbutyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-(4-methyl-2-oxopentyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-N-(2-methylpropyl)-8-oxo-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-5-carboxamide;12-(3,4-dichlorobenzoyl)-8-oxo-7-phenyl-N-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-5-carboxamide;12-(3,4-dichlorobenzoyl)-7-phenyl-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
5-benzyl-12-(3,4-dichlorobenzoyl)-7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-(3-methylbutyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-(4-methyl-2-oxopentyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-N-(2-methylpropyl)-8-oxo-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-5-carboxamide;12-(3,4-dichlorobenzoyl)-8-oxo-7-phenyl-N-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-5-carboxamide;12-(3,4-dichlorobenzoyl)-7-phenyl-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 3226.66 g/mol, XLogP of 30.66, 31 rotatable bonds, 2 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-12-(3,4-dichlorobenzoyl)-7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-(3-methylbutyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-(4-methyl-2-oxopentyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-N-(2-methylpropyl)-8-oxo-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-5-carboxamide;12-(3,4-dichlorobenzoyl)-8-oxo-7-phenyl-N-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-5-carboxamide;12-(3,4-dichlorobenzoyl)-7-phenyl-5-(2-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 158674432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).