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

C30H27N5O2 — CID 92892384

IUPAC(9R)-9-(4-methoxyphenyl)-5-methyl-N,3-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
SMILESCOc1ccc([C@@H]2c3cccn3-c3c(c(C)nn3-c3ccccc3)CN2C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C30H27N5O2/c1-21-26-20-34(30(36)31-23-10-5-3-6-11-23)28(22-15-17-25(37-2)18-16-22)27-14-9-19-33(27)29(26)35(32-21)24-12-7-4-8-13-24/h3-19,28H,20H2,1-2H3,(H,31,36)/t28-/m1/s1
InChIKeyDIXRMDYIFVJXSK-MUUNZHRXSA-N
MW489.58 g/mol
LogP6.12
Rot. Bonds4

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

(9R)-9-(4-methoxyphenyl)-5-methyl-N,3-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 92892384) has the molecular formula C30H27N5O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is (9R)-9-(4-methoxyphenyl)-5-methyl-N,3-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.

Molecular Properties

Compound Name(9R)-9-(4-methoxyphenyl)-5-methyl-N,3-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
PubChem CID92892384
Molecular FormulaC30H27N5O2
Molecular Weight489.58 g/mol
Exact Mass489.22
IUPAC Name(9R)-9-(4-methoxyphenyl)-5-methyl-N,3-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
SMILESCOc1ccc([C@@H]2c3cccn3-c3c(c(C)nn3-c3ccccc3)CN2C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C30H27N5O2/c1-21-26-20-34(30(36)31-23-10-5-3-6-11-23)28(22-15-17-25(37-2)18-16-22)27-14-9-19-33(27)29(26)35(32-21)24-12-7-4-8-13-24/h3-19,28H,20H2,1-2H3,(H,31,36)/t28-/m1/s1
InChIKeyDIXRMDYIFVJXSK-MUUNZHRXSA-N
XLogP6.12
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9R)-9-(4-methoxyphenyl)-5-methyl-N,3-diphenyl-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,9-bis(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 92892385
N-(4-methoxyphenyl)-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 46348288
9-(3-fluorophenyl)-N-(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 50797805
N-(3-chloro-4-methylphenyl)-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 46348373
(9R)-9-(3-chlorophenyl)-N-(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 92874582
(9S)-5-methyl-N,9-bis(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874243
(9S)-N-(2,5-dimethoxyphenyl)-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 98218568
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
N-(2,3-dimethylphenyl)-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 46348372
(9S)-9-[4-(dimethylamino)phenyl]-N-(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 98330459
(9R)-N-cyclopentyl-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 92892402
(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

Frequently Asked Questions

What is the IUPAC name of (9R)-9-(4-methoxyphenyl)-5-methyl-N,3-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The IUPAC name of (9R)-9-(4-methoxyphenyl)-5-methyl-N,3-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 92892384) is (9R)-9-(4-methoxyphenyl)-5-methyl-N,3-diphenyl-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 (9R)-9-(4-methoxyphenyl)-5-methyl-N,3-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The canonical SMILES for (9R)-9-(4-methoxyphenyl)-5-methyl-N,3-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is COc1ccc([C@@H]2c3cccn3-c3c(c(C)nn3-c3ccccc3)CN2C(=O)Nc2ccccc2)cc1.
What is the InChIKey of (9R)-9-(4-methoxyphenyl)-5-methyl-N,3-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The InChIKey is DIXRMDYIFVJXSK-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H27N5O2/c1-21-26-20-34(30(36)31-23-10-5-3-6-11-23)28(22-15-17-25(37-2)18-16-22)27-14-9-19-33(27)29(26)35(32-21)24-12-7-4-8-13-24/h3-19,28H,20H2,1-2H3,(H,31,36)/t28-/m1/s1.
What are the key properties of (9R)-9-(4-methoxyphenyl)-5-methyl-N,3-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
(9R)-9-(4-methoxyphenyl)-5-methyl-N,3-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide has a molecular weight of 489.58 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-(4-methoxyphenyl)-5-methyl-N,3-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is sourced from PubChem (CID 92892384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).