(3aS,4R,6aS)-5'-oxo-N,2'-diphenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide

C22H22N4O2 — CID 134690014

IUPAC(3aS,4R,6aS)-5'-oxo-N,2'-diphenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide
SMILESO=C(Nc1ccccc1)N1C[C@H]2CC[C@@]3(N=C(c4ccccc4)NC3=O)[C@@H]2C1
InChIInChI=1S/C22H22N4O2/c27-20-22(25-19(24-20)15-7-3-1-4-8-15)12-11-16-13-26(14-18(16)22)21(28)23-17-9-5-2-6-10-17/h1-10,16,18H,11-14H2,(H,23,28)(H,24,25,27)/t16-,18-,22-/m1/s1
InChIKeyMWXXNVHWUQWJBX-RADWXHQJSA-N
MW374.44 g/mol
LogP2.88
Rot. Bonds2

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

(3aS,4R,6aS)-5'-oxo-N,2'-diphenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide (PubChem CID 134690014) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is (3aS,4R,6aS)-5'-oxo-N,2'-diphenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide.

Molecular Properties

Compound Name(3aS,4R,6aS)-5'-oxo-N,2'-diphenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide
PubChem CID134690014
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name(3aS,4R,6aS)-5'-oxo-N,2'-diphenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide
SMILESO=C(Nc1ccccc1)N1C[C@H]2CC[C@@]3(N=C(c4ccccc4)NC3=O)[C@@H]2C1
InChIInChI=1S/C22H22N4O2/c27-20-22(25-19(24-20)15-7-3-1-4-8-15)12-11-16-13-26(14-18(16)22)21(28)23-17-9-5-2-6-10-17/h1-10,16,18H,11-14H2,(H,23,28)(H,24,25,27)/t16-,18-,22-/m1/s1
InChIKeyMWXXNVHWUQWJBX-RADWXHQJSA-N
XLogP2.88
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,4R,6aS)-2'-phenyl-2-(pyrrolidine-1-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
CID 97384391
(3aR,4R,6aS)-2'-ethyl-1'-methyl-5'-oxo-N-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-imidazole]-2-carboxamide
CID 97406805
(3aR,4R,6aS)-N-(4-ethylphenyl)-1',2'-dimethyl-5'-oxospiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-imidazole]-2-carboxamide
CID 97416019
(3aR,4R,6aS)-N-(4-fluorophenyl)-1',2'-dimethyl-5'-oxospiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-imidazole]-2-carboxamide
CID 97521394
(3aR,4R,6aS)-1'-ethyl-N-(4-fluorophenyl)-2'-methyl-5'-oxospiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-imidazole]-2-carboxamide
CID 97521422
(3aR,4R,6aS)-2'-ethyl-N-(4-fluorophenyl)-5'-oxospiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide
CID 97521550
(3aR,4R,6aS)-N-benzyl-2'-ethyl-5'-oxospiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide
CID 97521552
(3aR,4R,6aS)-N-benzyl-2'-ethyl-1'-methyl-5'-oxospiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-imidazole]-2-carboxamide
CID 97521569
(3aR,4R,6aS)-1',2'-diethyl-5'-oxo-N-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-imidazole]-2-carboxamide
CID 97521596
(3aR,4R,6aS)-2-benzyl-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
CID 97521685
(3aR,4R,6aS)-N-methyl-5'-oxo-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide
CID 97521693
(3aR,4R,6aS)-N-(2-methylpropyl)-5'-oxo-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide
CID 98781072

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aS)-5'-oxo-N,2'-diphenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide?
The IUPAC name of (3aS,4R,6aS)-5'-oxo-N,2'-diphenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide (CID 134690014) is (3aS,4R,6aS)-5'-oxo-N,2'-diphenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide.
What is the SMILES notation for (3aS,4R,6aS)-5'-oxo-N,2'-diphenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide?
The canonical SMILES for (3aS,4R,6aS)-5'-oxo-N,2'-diphenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide is O=C(Nc1ccccc1)N1C[C@H]2CC[C@@]3(N=C(c4ccccc4)NC3=O)[C@@H]2C1.
What is the InChIKey of (3aS,4R,6aS)-5'-oxo-N,2'-diphenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide?
The InChIKey is MWXXNVHWUQWJBX-RADWXHQJSA-N. The full InChI is InChI=1S/C22H22N4O2/c27-20-22(25-19(24-20)15-7-3-1-4-8-15)12-11-16-13-26(14-18(16)22)21(28)23-17-9-5-2-6-10-17/h1-10,16,18H,11-14H2,(H,23,28)(H,24,25,27)/t16-,18-,22-/m1/s1.
What are the key properties of (3aS,4R,6aS)-5'-oxo-N,2'-diphenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide?
(3aS,4R,6aS)-5'-oxo-N,2'-diphenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide has a molecular weight of 374.44 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aS)-5'-oxo-N,2'-diphenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide is sourced from PubChem (CID 134690014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).