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

C21H28N4O2 — CID 18447858

IUPAC(7aR)-3-oxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
SMILESNC(=O)[C@]12CCCN1C(=O)N(c1ccc(C3(CN4CCCC4)CC3)cc1)C2
InChIInChI=1S/C21H28N4O2/c22-18(26)21-8-3-13-25(21)19(27)24(15-21)17-6-4-16(5-7-17)20(9-10-20)14-23-11-1-2-12-23/h4-7H,1-3,8-15H2,(H2,22,26)/t21-/m1/s1
InChIKeyJZMHKLZMLGEBKM-OAQYLSRUSA-N
MW368.48 g/mol
LogP2.07
Rot. Bonds5

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

(7aR)-3-oxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide (PubChem CID 18447858) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is (7aR)-3-oxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]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)cyclopropyl]phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
PubChem CID18447858
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name(7aR)-3-oxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
SMILESNC(=O)[C@]12CCCN1C(=O)N(c1ccc(C3(CN4CCCC4)CC3)cc1)C2
InChIInChI=1S/C21H28N4O2/c22-18(26)21-8-3-13-25(21)19(27)24(15-21)17-6-4-16(5-7-17)20(9-10-20)14-23-11-1-2-12-23/h4-7H,1-3,8-15H2,(H2,22,26)/t21-/m1/s1
InChIKeyJZMHKLZMLGEBKM-OAQYLSRUSA-N
XLogP2.07
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7aR)-3-oxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]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)cyclopropyl]phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide (CID 18447858) is (7aR)-3-oxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]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)cyclopropyl]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)cyclopropyl]phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide is NC(=O)[C@]12CCCN1C(=O)N(c1ccc(C3(CN4CCCC4)CC3)cc1)C2.
What is the InChIKey of (7aR)-3-oxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide?
The InChIKey is JZMHKLZMLGEBKM-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H28N4O2/c22-18(26)21-8-3-13-25(21)19(27)24(15-21)17-6-4-16(5-7-17)20(9-10-20)14-23-11-1-2-12-23/h4-7H,1-3,8-15H2,(H2,22,26)/t21-/m1/s1.
What are the key properties of (7aR)-3-oxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide?
(7aR)-3-oxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide has a molecular weight of 368.48 g/mol, XLogP of 2.07, 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)cyclopropyl]phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide is sourced from PubChem (CID 18447858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).