(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

C20H26N4O2 — CID 98781072

IUPAC(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
SMILESCC(C)CNC(=O)N1C[C@H]2CC[C@@]3(N=C(c4ccccc4)NC3=O)[C@H]2C1
InChIInChI=1S/C20H26N4O2/c1-13(2)10-21-19(26)24-11-15-8-9-20(16(15)12-24)18(25)22-17(23-20)14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H,21,26)(H,22,23,25)/t15-,16+,20-/m1/s1
InChIKeyGLMLZHGCXGCKGY-GQIGUUNPSA-N
MW354.45 g/mol
LogP2.01
Rot. Bonds3

About (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

(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 (PubChem CID 98781072) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98781072
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(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
SMILESCC(C)CNC(=O)N1C[C@H]2CC[C@@]3(N=C(c4ccccc4)NC3=O)[C@H]2C1
InChIInChI=1S/C20H26N4O2/c1-13(2)10-21-19(26)24-11-15-8-9-20(16(15)12-24)18(25)22-17(23-20)14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H,21,26)(H,22,23,25)/t15-,16+,20-/m1/s1
InChIKeyGLMLZHGCXGCKGY-GQIGUUNPSA-N
XLogP2.01
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(3aR,4R,6aS)-2-(cyclopropylmethyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
CID 97384384
(3aR,4R,6aS)-2-(oxan-4-ylmethyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
CID 97384385
(3aR,4R,6aS)-2-(2-methoxyacetyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
CID 97384386
(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'-methyl-5'-oxo-N-(2-phenylethyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide
CID 97406794
(3aR,4R,6aS)-2-[(4-chlorophenyl)methyl]-2'-ethylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
CID 97406804
(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-[(3-fluorophenyl)methyl]-2'-methyl-5'-oxospiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide
CID 97521379
(3aR,4R,6aS)-2'-methyl-N-[(2-methylphenyl)methyl]-5'-oxospiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide
CID 97521380
(3aR,4R,6aS)-2-[(2-fluorophenyl)methyl]-2',3'-dimethylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one
CID 97521400
(3aR,4R,6aS)-2-benzyl-3'-(cyclopropylmethyl)-2'-methylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one
CID 97521450

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CNC(=O)N1C[C@H]2CC[C@@]3(N=C(c4ccccc4)NC3=O)[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is GLMLZHGCXGCKGY-GQIGUUNPSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-13(2)10-21-19(26)24-11-15-8-9-20(16(15)12-24)18(25)22-17(23-20)14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H,21,26)(H,22,23,25)/t15-,16+,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 354.45 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98781072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).