(3aS,4S,6aR)-N-(2-methylphenyl)-5'-oxo-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide

C23H24N4O2 — CID 125232723

IUPAC(3aS,4S,6aR)-N-(2-methylphenyl)-5'-oxo-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide
SMILESCc1ccccc1NC(=O)N1C[C@@H]2CC[C@]3(N=C(c4ccccc4)NC3=O)[C@@H]2C1
InChIInChI=1S/C23H24N4O2/c1-15-7-5-6-10-19(15)24-22(29)27-13-17-11-12-23(18(17)14-27)21(28)25-20(26-23)16-8-3-2-4-9-16/h2-10,17-18H,11-14H2,1H3,(H,24,29)(H,25,26,28)/t17-,18+,23-/m0/s1
InChIKeyMEAONQJLPHMTGJ-IXFSTUDKSA-N
MW388.47 g/mol
LogP3.18
Rot. Bonds2

About (3aS,4S,6aR)-N-(2-methylphenyl)-5'-oxo-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide

(3aS,4S,6aR)-N-(2-methylphenyl)-5'-oxo-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide (PubChem CID 125232723) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is (3aS,4S,6aR)-N-(2-methylphenyl)-5'-oxo-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide.

Molecular Properties

Compound Name(3aS,4S,6aR)-N-(2-methylphenyl)-5'-oxo-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide
PubChem CID125232723
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name(3aS,4S,6aR)-N-(2-methylphenyl)-5'-oxo-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide
SMILESCc1ccccc1NC(=O)N1C[C@@H]2CC[C@]3(N=C(c4ccccc4)NC3=O)[C@@H]2C1
InChIInChI=1S/C23H24N4O2/c1-15-7-5-6-10-19(15)24-22(29)27-13-17-11-12-23(18(17)14-27)21(28)25-20(26-23)16-8-3-2-4-9-16/h2-10,17-18H,11-14H2,1H3,(H,24,29)(H,25,26,28)/t17-,18+,23-/m0/s1
InChIKeyMEAONQJLPHMTGJ-IXFSTUDKSA-N
XLogP3.18
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,4S,6aR)-N-(2-methylphenyl)-5'-oxo-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide with MolForge

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Related Compounds

(3aS,4S,6aR)-2-cyclopropylsulfonyl-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
CID 124789867
N-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide
CID 169493392
2-[1-[(2-methylphenyl)carbamoyl]azetidin-3-yl]acetic acid
CID 64616406
(3aS,4S,6aR)-2'-phenyl-2-(pyridin-3-ylmethyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
CID 124788016
(3aS,7R,7aR)-7-ethyl-N-(2-ethylphenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide
CID 135114615
N-(2-methylphenyl)-3-piperidin-1-ylazetidine-1-carboxamide
CID 23140153
N-(2-methylphenyl)azepane-1-carboxamide
CID 19165583
(3R)-3-(methylamino)-N-(2-methylphenyl)piperidine-1-carboxamide;hydrochloride
CID 172646427
(3R)-3-(benzenesulfonyl)-N-(2-methylphenyl)pyrrolidine-1-carboxamide
CID 129373851
2-methyl-1-[(2-methylphenyl)carbamoyl]piperidine-2-carboxylic acid
CID 104597875
(3aS,7R,7aR)-N-(2-ethoxyphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide
CID 135090676
(3aS,7R,7aR)-N-(4-chloro-2-methylphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide
CID 135108794

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-N-(2-methylphenyl)-5'-oxo-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide?
The IUPAC name of (3aS,4S,6aR)-N-(2-methylphenyl)-5'-oxo-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide (CID 125232723) is (3aS,4S,6aR)-N-(2-methylphenyl)-5'-oxo-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide.
What is the SMILES notation for (3aS,4S,6aR)-N-(2-methylphenyl)-5'-oxo-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide?
The canonical SMILES for (3aS,4S,6aR)-N-(2-methylphenyl)-5'-oxo-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide is Cc1ccccc1NC(=O)N1C[C@@H]2CC[C@]3(N=C(c4ccccc4)NC3=O)[C@@H]2C1.
What is the InChIKey of (3aS,4S,6aR)-N-(2-methylphenyl)-5'-oxo-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide?
The InChIKey is MEAONQJLPHMTGJ-IXFSTUDKSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-15-7-5-6-10-19(15)24-22(29)27-13-17-11-12-23(18(17)14-27)21(28)25-20(26-23)16-8-3-2-4-9-16/h2-10,17-18H,11-14H2,1H3,(H,24,29)(H,25,26,28)/t17-,18+,23-/m0/s1.
What are the key properties of (3aS,4S,6aR)-N-(2-methylphenyl)-5'-oxo-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide?
(3aS,4S,6aR)-N-(2-methylphenyl)-5'-oxo-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide has a molecular weight of 388.47 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-N-(2-methylphenyl)-5'-oxo-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide is sourced from PubChem (CID 125232723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).