(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

C19H24N4O2 — CID 97406805

IUPAC(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
SMILESCCC1=N[C@@]2(CC[C@@H]3CN(C(=O)Nc4ccccc4)C[C@@H]32)C(=O)N1C
InChIInChI=1S/C19H24N4O2/c1-3-16-21-19(17(24)22(16)2)10-9-13-11-23(12-15(13)19)18(25)20-14-7-5-4-6-8-14/h4-8,13,15H,3,9-12H2,1-2H3,(H,20,25)/t13-,15+,19-/m1/s1
InChIKeyBUKMJXAWWMGCKC-FRIZHTMISA-N
MW340.43 g/mol
LogP2.58
Rot. Bonds2

About (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

(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 (PubChem CID 97406805) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97406805
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name(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
SMILESCCC1=N[C@@]2(CC[C@@H]3CN(C(=O)Nc4ccccc4)C[C@@H]32)C(=O)N1C
InChIInChI=1S/C19H24N4O2/c1-3-16-21-19(17(24)22(16)2)10-9-13-11-23(12-15(13)19)18(25)20-14-7-5-4-6-8-14/h4-8,13,15H,3,9-12H2,1-2H3,(H,20,25)/t13-,15+,19-/m1/s1
InChIKeyBUKMJXAWWMGCKC-FRIZHTMISA-N
XLogP2.58
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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)-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)-2'-ethyl-N-[(3-fluorophenyl)methyl]-5'-oxospiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide
CID 97521551
(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)-2'-ethyl-N-[(2-methylphenyl)methyl]-5'-oxospiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide
CID 97521553
(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)-N-methyl-5'-oxo-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide
CID 97521693

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC1=N[C@@]2(CC[C@@H]3CN(C(=O)Nc4ccccc4)C[C@@H]32)C(=O)N1C.
What is the InChIKey of (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?
The InChIKey is BUKMJXAWWMGCKC-FRIZHTMISA-N. The full InChI is InChI=1S/C19H24N4O2/c1-3-16-21-19(17(24)22(16)2)10-9-13-11-23(12-15(13)19)18(25)20-14-7-5-4-6-8-14/h4-8,13,15H,3,9-12H2,1-2H3,(H,20,25)/t13-,15+,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 340.43 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97406805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).