(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

C28H30ClN5O — CID 92873903

IUPAC(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
SMILESCc1nn(-c2ccccc2)c2c1CN(C(=O)NCCC(C)C)[C@@H](c1ccc(Cl)cc1)c1cccn1-2
InChIInChI=1S/C28H30ClN5O/c1-19(2)15-16-30-28(35)33-18-24-20(3)31-34(23-8-5-4-6-9-23)27(24)32-17-7-10-25(32)26(33)21-11-13-22(29)14-12-21/h4-14,17,19,26H,15-16,18H2,1-3H3,(H,30,35)/t26-/m0/s1
InChIKeyALLYPOZBOAMZHT-SANMLTNESA-N
MW488.04 g/mol
LogP6.29
Rot. Bonds5

About (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

(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 (PubChem CID 92873903) has the molecular formula C28H30ClN5O and a molecular weight of 488.04 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92873903
Molecular FormulaC28H30ClN5O
Molecular Weight488.04 g/mol
Exact Mass487.21
IUPAC Name(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
SMILESCc1nn(-c2ccccc2)c2c1CN(C(=O)NCCC(C)C)[C@@H](c1ccc(Cl)cc1)c1cccn1-2
InChIInChI=1S/C28H30ClN5O/c1-19(2)15-16-30-28(35)33-18-24-20(3)31-34(23-8-5-4-6-9-23)27(24)32-17-7-10-25(32)26(33)21-11-13-22(29)14-12-21/h4-14,17,19,26H,15-16,18H2,1-3H3,(H,30,35)/t26-/m0/s1
InChIKeyALLYPOZBOAMZHT-SANMLTNESA-N
XLogP6.29
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.04
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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)-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
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)-N-cyclopentyl-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92892191
(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
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-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
(9S)-9-(4-chlorophenyl)-5-methyl-N-(3-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92873887
9-[4-(dimethylamino)phenyl]-5-methyl-3-phenyl-N-(2-phenylethyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 50798009
9-(3-chlorophenyl)-5-methyl-3-phenyl-N-propan-2-yl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348556
9-(4-chlorophenyl)-N-(4-ethoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348008
4-(4-chlorophenyl)-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336708

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nn(-c2ccccc2)c2c1CN(C(=O)NCCC(C)C)[C@@H](c1ccc(Cl)cc1)c1cccn1-2.
What is the InChIKey of (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?
The InChIKey is ALLYPOZBOAMZHT-SANMLTNESA-N. The full InChI is InChI=1S/C28H30ClN5O/c1-19(2)15-16-30-28(35)33-18-24-20(3)31-34(23-8-5-4-6-9-23)27(24)32-17-7-10-25(32)26(33)21-11-13-22(29)14-12-21/h4-14,17,19,26H,15-16,18H2,1-3H3,(H,30,35)/t26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 488.04 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 92873903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).