(7aR)-3-oxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide

C22H30N4O2 — CID 18447857

IUPAC(7aR)-3-oxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
SMILESNC(=O)[C@]12CCCN1C(=O)N(c1ccc(C3(CN4CCCC4)CCC3)cc1)C2
InChIInChI=1S/C22H30N4O2/c23-19(27)22-11-4-14-26(22)20(28)25(16-22)18-7-5-17(6-8-18)21(9-3-10-21)15-24-12-1-2-13-24/h5-8H,1-4,9-16H2,(H2,23,27)/t22-/m1/s1
InChIKeyCWKLTXXNOSMVEV-JOCHJYFZSA-N
MW382.51 g/mol
LogP2.46
Rot. Bonds5

About (7aR)-3-oxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide

(7aR)-3-oxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide (PubChem CID 18447857) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is (7aR)-3-oxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide.

Molecular Properties

Compound Name(7aR)-3-oxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
PubChem CID18447857
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name(7aR)-3-oxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
SMILESNC(=O)[C@]12CCCN1C(=O)N(c1ccc(C3(CN4CCCC4)CCC3)cc1)C2
InChIInChI=1S/C22H30N4O2/c23-19(27)22-11-4-14-26(22)20(28)25(16-22)18-7-5-17(6-8-18)21(9-3-10-21)15-24-12-1-2-13-24/h5-8H,1-4,9-16H2,(H2,23,27)/t22-/m1/s1
InChIKeyCWKLTXXNOSMVEV-JOCHJYFZSA-N
XLogP2.46
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-isopropylphenyl)pyrrolidine-1-carboxamide
CID 511091
(2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(2-isopropylphenyl)pyrrolidine-1-carboxamide
CID 511097
(2S)-2-[(3aS,6S,6aR)-4-[(2R,3S)-2,3-dimethylcyclopropanecarbonyl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-isopropylphenyl)pyrrolidine-1-carboxamide
CID 511106
N-(4-tert-butylphenyl)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanamide
CID 9328180
(2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-isopropylphenyl)pyrrolidine-1-carboxamide
CID 511108
(2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-isopropylphenyl)pyrrolidine-1-carboxamide
CID 511112
5-Acetyl-N-(3-fluoro-4-methylphenyl)-3A-(pyrrolidine-1-carbonyl)-octahydropyrrolo[3,4-C]pyrrole-2-carboxamide
CID 132432218
N-(3-Fluoro-4-methylphenyl)-5-(2-methylpropanoyl)-3A-(pyrrolidine-1-carbonyl)-octahydropyrrolo[3,4-C]pyrrole-2-carboxamide
CID 132432564
1-(4-Propan-2-ylphenyl)-3,6,7,7a-tetrahydropyrrolo[1,2-a]imidazole-2,5-dione
CID 11288383
(7aR)-2-[4-[1-(2-amino-2-oxoethyl)cyclobutyl]phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
CID 18447818
(7aR)-2-[4-[1-(2-amino-2-oxoethyl)cyclopentyl]phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
CID 18447819
(7aR)-2-[4-[1-(2-amino-2-oxoethyl)cyclopropyl]phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
CID 18447820

Frequently Asked Questions

What is the IUPAC name of (7aR)-3-oxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide?
The IUPAC name of (7aR)-3-oxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide (CID 18447857) is (7aR)-3-oxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide.
What is the SMILES notation for (7aR)-3-oxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide?
The canonical SMILES for (7aR)-3-oxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide is NC(=O)[C@]12CCCN1C(=O)N(c1ccc(C3(CN4CCCC4)CCC3)cc1)C2.
What is the InChIKey of (7aR)-3-oxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide?
The InChIKey is CWKLTXXNOSMVEV-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H30N4O2/c23-19(27)22-11-4-14-26(22)20(28)25(16-22)18-7-5-17(6-8-18)21(9-3-10-21)15-24-12-1-2-13-24/h5-8H,1-4,9-16H2,(H2,23,27)/t22-/m1/s1.
What are the key properties of (7aR)-3-oxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide?
(7aR)-3-oxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide has a molecular weight of 382.51 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-3-oxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide is sourced from PubChem (CID 18447857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).