(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

C29H33N5O2 — CID 92892411

IUPAC(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
SMILESCOc1ccc([C@H]2c3cccn3-c3c(c(C)nn3-c3ccccc3)CN2C(=O)NCCC(C)C)cc1
InChIInChI=1S/C29H33N5O2/c1-20(2)16-17-30-29(35)33-19-25-21(3)31-34(23-9-6-5-7-10-23)28(25)32-18-8-11-26(32)27(33)22-12-14-24(36-4)15-13-22/h5-15,18,20,27H,16-17,19H2,1-4H3,(H,30,35)/t27-/m0/s1
InChIKeyGBGAUJOTTIDQCA-MHZLTWQESA-N
MW483.62 g/mol
LogP5.64
Rot. Bonds6

About (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

(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 (PubChem CID 92892411) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92892411
Molecular FormulaC29H33N5O2
Molecular Weight483.62 g/mol
Exact Mass483.26
IUPAC Name(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
SMILESCOc1ccc([C@H]2c3cccn3-c3c(c(C)nn3-c3ccccc3)CN2C(=O)NCCC(C)C)cc1
InChIInChI=1S/C29H33N5O2/c1-20(2)16-17-30-29(35)33-19-25-21(3)31-34(23-9-6-5-7-10-23)28(25)32-18-8-11-26(32)27(33)22-12-14-24(36-4)15-13-22/h5-15,18,20,27H,16-17,19H2,1-4H3,(H,30,35)/t27-/m0/s1
InChIKeyGBGAUJOTTIDQCA-MHZLTWQESA-N
XLogP5.64
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.62
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

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)-9-(4-chlorophenyl)-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 92873903
(9R)-9-(4-ethylphenyl)-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 92874464
(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
(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
(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
(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-[(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
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
(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
ethyl 3-[[(9S)-5-methyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]propanoate
CID 92892333
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@H]2c3cccn3-c3c(c(C)nn3-c3ccccc3)CN2C(=O)NCCC(C)C)cc1.
What is the InChIKey of (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?
The InChIKey is GBGAUJOTTIDQCA-MHZLTWQESA-N. The full InChI is InChI=1S/C29H33N5O2/c1-20(2)16-17-30-29(35)33-19-25-21(3)31-34(23-9-6-5-7-10-23)28(25)32-18-8-11-26(32)27(33)22-12-14-24(36-4)15-13-22/h5-15,18,20,27H,16-17,19H2,1-4H3,(H,30,35)/t27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 483.62 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 92892411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).