(9S)-N-[(3-methoxyphenyl)methyl]-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

C34H35N5O2 — CID 98330600

IUPAC(9S)-N-[(3-methoxyphenyl)methyl]-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
SMILESCOc1cccc(CNC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3[C@@H]2c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C34H35N5O2/c1-23(2)26-15-17-27(18-16-26)32-31-14-9-19-37(31)33-30(24(3)36-39(33)28-11-6-5-7-12-28)22-38(32)34(40)35-21-25-10-8-13-29(20-25)41-4/h5-20,23,32H,21-22H2,1-4H3,(H,35,40)/t32-/m0/s1
InChIKeyRMEPTKVAIAGNSN-YTTGMZPUSA-N
MW545.69 g/mol
LogP6.92
Rot. Bonds6

About (9S)-N-[(3-methoxyphenyl)methyl]-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

(9S)-N-[(3-methoxyphenyl)methyl]-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 98330600) has the molecular formula C34H35N5O2 and a molecular weight of 545.69 g/mol. Its IUPAC name is (9S)-N-[(3-methoxyphenyl)methyl]-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-[(3-methoxyphenyl)methyl]-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
PubChem CID98330600
Molecular FormulaC34H35N5O2
Molecular Weight545.69 g/mol
Exact Mass545.28
IUPAC Name(9S)-N-[(3-methoxyphenyl)methyl]-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
SMILESCOc1cccc(CNC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3[C@@H]2c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C34H35N5O2/c1-23(2)26-15-17-27(18-16-26)32-31-14-9-19-37(31)33-30(24(3)36-39(33)28-11-6-5-7-12-28)22-38(32)34(40)35-21-25-10-8-13-29(20-25)41-4/h5-20,23,32H,21-22H2,1-4H3,(H,35,40)/t32-/m0/s1
InChIKeyRMEPTKVAIAGNSN-YTTGMZPUSA-N
XLogP6.92
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.69
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9S)-N-[(3-methoxyphenyl)methyl]-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide with MolForge

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Related Compounds

(9S)-N-benzyl-9-(4-methoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92892395
N-(3-methoxyphenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348235
9-(3-methoxyphenyl)-5-methyl-N-(3-methylbutyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 50798417
(9S)-N-benzyl-5-methyl-9-(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874267
(9S)-9-(4-methoxyphenyl)-5-methyl-N-(3-methylbutyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92892411
N-benzyl-9-(3-chlorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348548
N-(2-methoxyphenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348234
(9R)-N-(furan-2-ylmethyl)-9-(3-methoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874772
(9S)-N-(furan-2-ylmethyl)-9-(3-methoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874771
(9S)-N-cyclohexyl-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874223
(9R)-5-methyl-N-(2-methylphenyl)-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874196
(9S)-5-methyl-N-(4-methylphenyl)-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874193

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[(3-methoxyphenyl)methyl]-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The IUPAC name of (9S)-N-[(3-methoxyphenyl)methyl]-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 98330600) is (9S)-N-[(3-methoxyphenyl)methyl]-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.
What is the SMILES notation for (9S)-N-[(3-methoxyphenyl)methyl]-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The canonical SMILES for (9S)-N-[(3-methoxyphenyl)methyl]-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is COc1cccc(CNC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3[C@@H]2c2ccc(C(C)C)cc2)c1.
What is the InChIKey of (9S)-N-[(3-methoxyphenyl)methyl]-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The InChIKey is RMEPTKVAIAGNSN-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H35N5O2/c1-23(2)26-15-17-27(18-16-26)32-31-14-9-19-37(31)33-30(24(3)36-39(33)28-11-6-5-7-12-28)22-38(32)34(40)35-21-25-10-8-13-29(20-25)41-4/h5-20,23,32H,21-22H2,1-4H3,(H,35,40)/t32-/m0/s1.
What are the key properties of (9S)-N-[(3-methoxyphenyl)methyl]-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
(9S)-N-[(3-methoxyphenyl)methyl]-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide has a molecular weight of 545.69 g/mol, XLogP of 6.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[(3-methoxyphenyl)methyl]-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is sourced from PubChem (CID 98330600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).