(1S,2R,10S,11R,12S)-10-phenyl-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide

C36H35N3O2 — CID 126185207

IUPAC(1S,2R,10S,11R,12S)-10-phenyl-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
SMILESC[C@H](NC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2)c1ccccc1
InChIInChI=1S/C36H35N3O2/c1-22(23-10-4-2-5-11-23)37-36(41)28-14-8-9-15-30(28)39-35(40)27-18-19-31-29(21-27)32-25-16-17-26(20-25)33(32)34(38-31)24-12-6-3-7-13-24/h2-15,18-19,21-22,25-26,32-34,38H,16-17,20H2,1H3,(H,37,41)(H,39,40)/t22-,25-,26-,32-,33+,34+/m0/s1
InChIKeyKUZRDXUOUFKVJW-NTCBMOERSA-N
MW541.70 g/mol
LogP7.73
Rot. Bonds6

About (1S,2R,10S,11R,12S)-10-phenyl-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide

(1S,2R,10S,11R,12S)-10-phenyl-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (PubChem CID 126185207) has the molecular formula C36H35N3O2 and a molecular weight of 541.70 g/mol. Its IUPAC name is (1S,2R,10S,11R,12S)-10-phenyl-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide.

Molecular Properties

Compound Name(1S,2R,10S,11R,12S)-10-phenyl-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
PubChem CID126185207
Molecular FormulaC36H35N3O2
Molecular Weight541.70 g/mol
Exact Mass541.27
IUPAC Name(1S,2R,10S,11R,12S)-10-phenyl-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
SMILESC[C@H](NC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2)c1ccccc1
InChIInChI=1S/C36H35N3O2/c1-22(23-10-4-2-5-11-23)37-36(41)28-14-8-9-15-30(28)39-35(40)27-18-19-31-29(21-27)32-25-16-17-26(20-25)33(32)34(38-31)24-12-6-3-7-13-24/h2-15,18-19,21-22,25-26,32-34,38H,16-17,20H2,1H3,(H,37,41)(H,39,40)/t22-,25-,26-,32-,33+,34+/m0/s1
InChIKeyKUZRDXUOUFKVJW-NTCBMOERSA-N
XLogP7.73
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.70
LogP ≤ 57.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1S,2R,10S,11R,12S)-10-phenyl-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide with MolForge

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Related Compounds

methyl 2-[[(1S,2R,10R,11R,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]amino]benzoate
CID 126120484
(1S,2R,10R,11R,12S)-N-(2-methylsulfanylphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126278187
ethyl 2-[[(1S,2R,10R,11R,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]amino]benzoate
CID 126127247
(1S,2R,10S,11S,12S)-N-(2-bromophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126133914
(1S,2R,10R,11S,12S)-N-(2-fluorophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 124719454
(1R,2S,10S,11R,12S)-N-(2-fluorophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 1304411
(1S,2R,10R,11R,12S)-10-phenyl-N-(4-propan-2-ylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 124774072
(1S,2R,10R,11R,12S)-N-(2,4-dimethylpentan-3-yl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126183789
(1S,2R,10S,11R,12S)-N-[2-(morpholine-4-carbonyl)phenyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126259864
(1S,2R,10S,11R,12S)-N-(4-acetamidophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126178460
(1S,2R,10S,11S,12S)-N-tert-butyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 99719497
(1S,2R,10S,11S,12S)-N-[(2S)-pentan-2-yl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126270354

Frequently Asked Questions

What is the IUPAC name of (1S,2R,10S,11R,12S)-10-phenyl-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?
The IUPAC name of (1S,2R,10S,11R,12S)-10-phenyl-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (CID 126185207) is (1S,2R,10S,11R,12S)-10-phenyl-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide.
What is the SMILES notation for (1S,2R,10S,11R,12S)-10-phenyl-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?
The canonical SMILES for (1S,2R,10S,11R,12S)-10-phenyl-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is C[C@H](NC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2)c1ccccc1.
What is the InChIKey of (1S,2R,10S,11R,12S)-10-phenyl-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?
The InChIKey is KUZRDXUOUFKVJW-NTCBMOERSA-N. The full InChI is InChI=1S/C36H35N3O2/c1-22(23-10-4-2-5-11-23)37-36(41)28-14-8-9-15-30(28)39-35(40)27-18-19-31-29(21-27)32-25-16-17-26(20-25)33(32)34(38-31)24-12-6-3-7-13-24/h2-15,18-19,21-22,25-26,32-34,38H,16-17,20H2,1H3,(H,37,41)(H,39,40)/t22-,25-,26-,32-,33+,34+/m0/s1.
What are the key properties of (1S,2R,10S,11R,12S)-10-phenyl-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?
(1S,2R,10S,11R,12S)-10-phenyl-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide has a molecular weight of 541.70 g/mol, XLogP of 7.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,10S,11R,12S)-10-phenyl-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is sourced from PubChem (CID 126185207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).