11-benzyl-7-[[4-(4-cyclopentyltriazol-1-yl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one

C30H33N7O — CID 169060351

IUPAC11-benzyl-7-[[4-(4-cyclopentyltriazol-1-yl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
SMILESO=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1ccc(-n2cc(C3CCCC3)nn2)cc1
InChIInChI=1S/C30H33N7O/c38-29-26-20-34(18-22-6-2-1-3-7-22)16-14-28(26)35-17-15-31-30(35)36(29)19-23-10-12-25(13-11-23)37-21-27(32-33-37)24-8-4-5-9-24/h1-3,6-7,10-13,21,24H,4-5,8-9,14-20H2
InChIKeyDGKFFUSETLEHKT-UHFFFAOYSA-N
MW507.64 g/mol
LogP4.10
Rot. Bonds6

About 11-benzyl-7-[[4-(4-cyclopentyltriazol-1-yl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one

11-benzyl-7-[[4-(4-cyclopentyltriazol-1-yl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one (PubChem CID 169060351) has the molecular formula C30H33N7O and a molecular weight of 507.64 g/mol. Its IUPAC name is 11-benzyl-7-[[4-(4-cyclopentyltriazol-1-yl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one.

Molecular Properties

Compound Name11-benzyl-7-[[4-(4-cyclopentyltriazol-1-yl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
PubChem CID169060351
Molecular FormulaC30H33N7O
Molecular Weight507.64 g/mol
Exact Mass507.27
IUPAC Name11-benzyl-7-[[4-(4-cyclopentyltriazol-1-yl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
SMILESO=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1ccc(-n2cc(C3CCCC3)nn2)cc1
InChIInChI=1S/C30H33N7O/c38-29-26-20-34(18-22-6-2-1-3-7-22)16-14-28(26)35-17-15-31-30(35)36(29)19-23-10-12-25(13-11-23)37-21-27(32-33-37)24-8-4-5-9-24/h1-3,6-7,10-13,21,24H,4-5,8-9,14-20H2
InChIKeyDGKFFUSETLEHKT-UHFFFAOYSA-N
XLogP4.10
TPSA69.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-benzyl-7-[[4-(4-cyclopentyltriazol-1-yl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one with MolForge

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Related Compounds

11-benzyl-7-[(4-chloro-3-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 134528553
7,11-bis[(4-aminophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 169060358
11-benzyl-7-[2-(4-benzylpiperazin-1-yl)ethyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 139034717
11-benzyl-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 139035197
11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one;hydrochloride
CID 139034740
7-benzyl-11-methyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 129041412
11-benzyl-7-[2-(4-methylphenyl)ethyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 139035790
11-benzyl-7-[(3,4,5-trimethoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 169060363
11-[(3,4-difluorophenyl)methyl]-7-[(4-fluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 169060377
11-benzyl-7-[(4-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one;2,2,2-trifluoroacetic acid
CID 139035201
11-[(3-iodophenyl)methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 169060311
11-[(4-aminophenyl)methyl]-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 169060289

Frequently Asked Questions

What is the IUPAC name of 11-benzyl-7-[[4-(4-cyclopentyltriazol-1-yl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?
The IUPAC name of 11-benzyl-7-[[4-(4-cyclopentyltriazol-1-yl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one (CID 169060351) is 11-benzyl-7-[[4-(4-cyclopentyltriazol-1-yl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one.
What is the SMILES notation for 11-benzyl-7-[[4-(4-cyclopentyltriazol-1-yl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?
The canonical SMILES for 11-benzyl-7-[[4-(4-cyclopentyltriazol-1-yl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one is O=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1ccc(-n2cc(C3CCCC3)nn2)cc1.
What is the InChIKey of 11-benzyl-7-[[4-(4-cyclopentyltriazol-1-yl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?
The InChIKey is DGKFFUSETLEHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O/c38-29-26-20-34(18-22-6-2-1-3-7-22)16-14-28(26)35-17-15-31-30(35)36(29)19-23-10-12-25(13-11-23)37-21-27(32-33-37)24-8-4-5-9-24/h1-3,6-7,10-13,21,24H,4-5,8-9,14-20H2.
What are the key properties of 11-benzyl-7-[[4-(4-cyclopentyltriazol-1-yl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?
11-benzyl-7-[[4-(4-cyclopentyltriazol-1-yl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one has a molecular weight of 507.64 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-7-[[4-(4-cyclopentyltriazol-1-yl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one is sourced from PubChem (CID 169060351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).