4-[3-[(dimethylamino)methyl]phenyl]-3-pyridin-2-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;N,N-dimethyl-1-[4-(4-methylidene-11-pyridin-3-yl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-12-yl)phenyl]methanamine;4-(3-ethylphenyl)-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-[4-(methylaminomethyl)phenyl]-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(3-propylphenyl)-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one

C124H116N18O4 — CID 157227804

IUPAC4-[3-[(dimethylamino)methyl]phenyl]-3-pyridin-2-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;N,N-dimethyl-1-[4-(4-methylidene-11-pyridin-3-yl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-12-yl)phenyl]methanamine;4-(3-ethylphenyl)-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-[4-(methylaminomethyl)phenyl]-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(3-propylphenyl)-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one
SMILESC=C1NN=C2c3c(cccc31)CC(c1cccnc1)C2c1ccc(CN(C)C)cc1.CCCc1cccc(C2C3=NCC(=O)c4cccc(c43)NC2c2cccnc2)c1.CCc1cccc(C2C3=NCC(=O)c4cccc(c43)NC2c2cccnc2)c1.CN(C)Cc1cccc(C2C3=NCC(=O)c4cccc(c43)NC2c2ccccn2)c1.CNCc1ccc(C2C3=NCC(=O)c4cccc(c43)NC2c2cccnc2)cc1
InChIInChI=1S/C26H26N4.C25H24N4O.C25H23N3O.C24H22N4O.C24H21N3O/c1-17-22-8-4-6-20-14-23(21-7-5-13-27-15-21)24(26(25(20)22)29-28-17)19-11-9-18(10-12-19)16-30(2)3;1-29(2)15-16-7-5-8-17(13-16)22-24(20-10-3-4-12-26-20)28-19-11-6-9-18-21(30)14-27-25(22)23(18)19;1-2-6-16-7-3-8-17(13-16)22-24(18-9-5-12-26-14-18)28-20-11-4-10-19-21(29)15-27-25(22)23(19)20;1-25-12-15-7-9-16(10-8-15)21-23(17-4-3-11-26-13-17)28-19-6-2-5-18-20(29)14-27-24(21)22(18)19;1-2-15-6-3-7-16(12-15)21-23(17-8-5-11-25-13-17)27-19-10-4-9-18-20(28)14-26-24(21)22(18)19/h4-13,15,23-24,28H,1,14,16H2,2-3H3;3-13,22,24,28H,14-15H2,1-2H3;3-5,7-14,22,24,28H,2,6,15H2,1H3;2-11,13,21,23,25,28H,12,14H2,1H3;3-13,21,23,27H,2,14H2,1H3
InChIKeyATSZQQKFJOMGII-UHFFFAOYSA-N
MW1922.41 g/mol
LogP21.91
Rot. Bonds19

About 4-[3-[(dimethylamino)methyl]phenyl]-3-pyridin-2-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;N,N-dimethyl-1-[4-(4-methylidene-11-pyridin-3-yl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-12-yl)phenyl]methanamine;4-(3-ethylphenyl)-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-[4-(methylaminomethyl)phenyl]-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(3-propylphenyl)-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one

4-[3-[(dimethylamino)methyl]phenyl]-3-pyridin-2-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;N,N-dimethyl-1-[4-(4-methylidene-11-pyridin-3-yl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-12-yl)phenyl]methanamine;4-(3-ethylphenyl)-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-[4-(methylaminomethyl)phenyl]-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(3-propylphenyl)-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one (PubChem CID 157227804) has the molecular formula C124H116N18O4 and a molecular weight of 1922.41 g/mol. Its IUPAC name is 4-[3-[(dimethylamino)methyl]phenyl]-3-pyridin-2-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;N,N-dimethyl-1-[4-(4-methylidene-11-pyridin-3-yl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-12-yl)phenyl]methanamine;4-(3-ethylphenyl)-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-[4-(methylaminomethyl)phenyl]-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(3-propylphenyl)-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one.

Molecular Properties

Compound Name4-[3-[(dimethylamino)methyl]phenyl]-3-pyridin-2-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;N,N-dimethyl-1-[4-(4-methylidene-11-pyridin-3-yl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-12-yl)phenyl]methanamine;4-(3-ethylphenyl)-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-[4-(methylaminomethyl)phenyl]-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(3-propylphenyl)-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one
PubChem CID157227804
Molecular FormulaC124H116N18O4
Molecular Weight1922.41 g/mol
Exact Mass1920.94
IUPAC Name4-[3-[(dimethylamino)methyl]phenyl]-3-pyridin-2-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;N,N-dimethyl-1-[4-(4-methylidene-11-pyridin-3-yl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-12-yl)phenyl]methanamine;4-(3-ethylphenyl)-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-[4-(methylaminomethyl)phenyl]-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(3-propylphenyl)-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one
SMILESC=C1NN=C2c3c(cccc31)CC(c1cccnc1)C2c1ccc(CN(C)C)cc1.CCCc1cccc(C2C3=NCC(=O)c4cccc(c43)NC2c2cccnc2)c1.CCc1cccc(C2C3=NCC(=O)c4cccc(c43)NC2c2cccnc2)c1.CN(C)Cc1cccc(C2C3=NCC(=O)c4cccc(c43)NC2c2ccccn2)c1.CNCc1ccc(C2C3=NCC(=O)c4cccc(c43)NC2c2cccnc2)cc1
InChIInChI=1S/C26H26N4.C25H24N4O.C25H23N3O.C24H22N4O.C24H21N3O/c1-17-22-8-4-6-20-14-23(21-7-5-13-27-15-21)24(26(25(20)22)29-28-17)19-11-9-18(10-12-19)16-30(2)3;1-29(2)15-16-7-5-8-17(13-16)22-24(20-10-3-4-12-26-20)28-19-11-6-9-18-21(30)14-27-25(22)23(18)19;1-2-6-16-7-3-8-17(13-16)22-24(18-9-5-12-26-14-18)28-20-11-4-10-19-21(29)15-27-25(22)23(19)20;1-25-12-15-7-9-16(10-8-15)21-23(17-4-3-11-26-13-17)28-19-6-2-5-18-20(29)14-27-24(21)22(18)19;1-2-15-6-3-7-16(12-15)21-23(17-8-5-11-25-13-17)27-19-10-4-9-18-20(28)14-26-24(21)22(18)19/h4-13,15,23-24,28H,1,14,16H2,2-3H3;3-13,22,24,28H,14-15H2,1-2H3;3-5,7-14,22,24,28H,2,6,15H2,1H3;2-11,13,21,23,25,28H,12,14H2,1H3;3-13,21,23,27H,2,14H2,1H3
InChIKeyATSZQQKFJOMGII-UHFFFAOYSA-N
XLogP21.91
TPSA273.19 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001922.41
LogP ≤ 521.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Analyze 4-[3-[(dimethylamino)methyl]phenyl]-3-pyridin-2-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;N,N-dimethyl-1-[4-(4-methylidene-11-pyridin-3-yl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-12-yl)phenyl]methanamine;4-(3-ethylphenyl)-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-[4-(methylaminomethyl)phenyl]-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(3-propylphenyl)-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(dimethylamino)methyl]phenyl]-3-pyridin-2-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;N,N-dimethyl-1-[4-(4-methylidene-11-pyridin-3-yl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-12-yl)phenyl]methanamine;4-(3-ethylphenyl)-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-[4-(methylaminomethyl)phenyl]-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(3-propylphenyl)-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one?
The IUPAC name of 4-[3-[(dimethylamino)methyl]phenyl]-3-pyridin-2-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;N,N-dimethyl-1-[4-(4-methylidene-11-pyridin-3-yl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-12-yl)phenyl]methanamine;4-(3-ethylphenyl)-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-[4-(methylaminomethyl)phenyl]-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(3-propylphenyl)-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one (CID 157227804) is 4-[3-[(dimethylamino)methyl]phenyl]-3-pyridin-2-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;N,N-dimethyl-1-[4-(4-methylidene-11-pyridin-3-yl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-12-yl)phenyl]methanamine;4-(3-ethylphenyl)-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-[4-(methylaminomethyl)phenyl]-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(3-propylphenyl)-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one.
What is the SMILES notation for 4-[3-[(dimethylamino)methyl]phenyl]-3-pyridin-2-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;N,N-dimethyl-1-[4-(4-methylidene-11-pyridin-3-yl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-12-yl)phenyl]methanamine;4-(3-ethylphenyl)-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-[4-(methylaminomethyl)phenyl]-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(3-propylphenyl)-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one?
The canonical SMILES for 4-[3-[(dimethylamino)methyl]phenyl]-3-pyridin-2-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;N,N-dimethyl-1-[4-(4-methylidene-11-pyridin-3-yl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-12-yl)phenyl]methanamine;4-(3-ethylphenyl)-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-[4-(methylaminomethyl)phenyl]-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(3-propylphenyl)-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one is C=C1NN=C2c3c(cccc31)CC(c1cccnc1)C2c1ccc(CN(C)C)cc1.CCCc1cccc(C2C3=NCC(=O)c4cccc(c43)NC2c2cccnc2)c1.CCc1cccc(C2C3=NCC(=O)c4cccc(c43)NC2c2cccnc2)c1.CN(C)Cc1cccc(C2C3=NCC(=O)c4cccc(c43)NC2c2ccccn2)c1.CNCc1ccc(C2C3=NCC(=O)c4cccc(c43)NC2c2cccnc2)cc1.
What is the InChIKey of 4-[3-[(dimethylamino)methyl]phenyl]-3-pyridin-2-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;N,N-dimethyl-1-[4-(4-methylidene-11-pyridin-3-yl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-12-yl)phenyl]methanamine;4-(3-ethylphenyl)-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-[4-(methylaminomethyl)phenyl]-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(3-propylphenyl)-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one?
The InChIKey is ATSZQQKFJOMGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4.C25H24N4O.C25H23N3O.C24H22N4O.C24H21N3O/c1-17-22-8-4-6-20-14-23(21-7-5-13-27-15-21)24(26(25(20)22)29-28-17)19-11-9-18(10-12-19)16-30(2)3;1-29(2)15-16-7-5-8-17(13-16)22-24(20-10-3-4-12-26-20)28-19-11-6-9-18-21(30)14-27-25(22)23(18)19;1-2-6-16-7-3-8-17(13-16)22-24(18-9-5-12-26-14-18)28-20-11-4-10-19-21(29)15-27-25(22)23(19)20;1-25-12-15-7-9-16(10-8-15)21-23(17-4-3-11-26-13-17)28-19-6-2-5-18-20(29)14-27-24(21)22(18)19;1-2-15-6-3-7-16(12-15)21-23(17-8-5-11-25-13-17)27-19-10-4-9-18-20(28)14-26-24(21)22(18)19/h4-13,15,23-24,28H,1,14,16H2,2-3H3;3-13,22,24,28H,14-15H2,1-2H3;3-5,7-14,22,24,28H,2,6,15H2,1H3;2-11,13,21,23,25,28H,12,14H2,1H3;3-13,21,23,27H,2,14H2,1H3.
What are the key properties of 4-[3-[(dimethylamino)methyl]phenyl]-3-pyridin-2-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;N,N-dimethyl-1-[4-(4-methylidene-11-pyridin-3-yl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-12-yl)phenyl]methanamine;4-(3-ethylphenyl)-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-[4-(methylaminomethyl)phenyl]-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(3-propylphenyl)-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one?
4-[3-[(dimethylamino)methyl]phenyl]-3-pyridin-2-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;N,N-dimethyl-1-[4-(4-methylidene-11-pyridin-3-yl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-12-yl)phenyl]methanamine;4-(3-ethylphenyl)-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-[4-(methylaminomethyl)phenyl]-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(3-propylphenyl)-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one has a molecular weight of 1922.41 g/mol, XLogP of 21.91, 19 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(dimethylamino)methyl]phenyl]-3-pyridin-2-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;N,N-dimethyl-1-[4-(4-methylidene-11-pyridin-3-yl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-12-yl)phenyl]methanamine;4-(3-ethylphenyl)-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-[4-(methylaminomethyl)phenyl]-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(3-propylphenyl)-3-pyridin-3-yl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one is sourced from PubChem (CID 157227804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).