(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

C20H26N4O2 — CID 97416019

IUPAC(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
SMILESCCc1ccc(NC(=O)N2C[C@H]3CC[C@@]4(N=C(C)N(C)C4=O)[C@H]3C2)cc1
InChIInChI=1S/C20H26N4O2/c1-4-14-5-7-16(8-6-14)21-19(26)24-11-15-9-10-20(17(15)12-24)18(25)23(3)13(2)22-20/h5-8,15,17H,4,9-12H2,1-3H3,(H,21,26)/t15-,17+,20-/m1/s1
InChIKeyNQJZACPQTJKQEG-OXFYSEKESA-N
MW354.45 g/mol
LogP2.75
Rot. Bonds2

About (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

(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 (PubChem CID 97416019) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97416019
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(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
SMILESCCc1ccc(NC(=O)N2C[C@H]3CC[C@@]4(N=C(C)N(C)C4=O)[C@H]3C2)cc1
InChIInChI=1S/C20H26N4O2/c1-4-14-5-7-16(8-6-14)21-19(26)24-11-15-9-10-20(17(15)12-24)18(25)23(3)13(2)22-20/h5-8,15,17H,4,9-12H2,1-3H3,(H,21,26)/t15-,17+,20-/m1/s1
InChIKeyNQJZACPQTJKQEG-OXFYSEKESA-N
XLogP2.75
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1ccc(NC(=O)N2C[C@H]3CC[C@@]4(N=C(C)N(C)C4=O)[C@H]3C2)cc1.
What is the InChIKey of (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?
The InChIKey is NQJZACPQTJKQEG-OXFYSEKESA-N. The full InChI is InChI=1S/C20H26N4O2/c1-4-14-5-7-16(8-6-14)21-19(26)24-11-15-9-10-20(17(15)12-24)18(25)23(3)13(2)22-20/h5-8,15,17H,4,9-12H2,1-3H3,(H,21,26)/t15-,17+,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 354.45 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97416019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).