(7aS)-1,3-dioxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide

C21H26N4O3 — CID 18447871

IUPAC(7aS)-1,3-dioxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide
SMILESNC(=O)[C@]12CCCN1C(=O)N(c1ccc(C3(CN4CCCC4)CC3)cc1)C2=O
InChIInChI=1S/C21H26N4O3/c22-17(26)21-8-3-13-24(21)19(28)25(18(21)27)16-6-4-15(5-7-16)20(9-10-20)14-23-11-1-2-12-23/h4-7H,1-3,8-14H2,(H2,22,26)/t21-/m0/s1
InChIKeyIMMHCQOSGGTFEM-NRFANRHFSA-N
MW382.46 g/mol
LogP1.60
Rot. Bonds5

About (7aS)-1,3-dioxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide

(7aS)-1,3-dioxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide (PubChem CID 18447871) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is (7aS)-1,3-dioxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide.

Molecular Properties

Compound Name(7aS)-1,3-dioxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide
PubChem CID18447871
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name(7aS)-1,3-dioxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide
SMILESNC(=O)[C@]12CCCN1C(=O)N(c1ccc(C3(CN4CCCC4)CC3)cc1)C2=O
InChIInChI=1S/C21H26N4O3/c22-17(26)21-8-3-13-24(21)19(28)25(18(21)27)16-6-4-15(5-7-16)20(9-10-20)14-23-11-1-2-12-23/h4-7H,1-3,8-14H2,(H2,22,26)/t21-/m0/s1
InChIKeyIMMHCQOSGGTFEM-NRFANRHFSA-N
XLogP1.60
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7aS)-1,3-dioxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide?
The IUPAC name of (7aS)-1,3-dioxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide (CID 18447871) is (7aS)-1,3-dioxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide.
What is the SMILES notation for (7aS)-1,3-dioxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide?
The canonical SMILES for (7aS)-1,3-dioxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide is NC(=O)[C@]12CCCN1C(=O)N(c1ccc(C3(CN4CCCC4)CC3)cc1)C2=O.
What is the InChIKey of (7aS)-1,3-dioxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide?
The InChIKey is IMMHCQOSGGTFEM-NRFANRHFSA-N. The full InChI is InChI=1S/C21H26N4O3/c22-17(26)21-8-3-13-24(21)19(28)25(18(21)27)16-6-4-15(5-7-16)20(9-10-20)14-23-11-1-2-12-23/h4-7H,1-3,8-14H2,(H2,22,26)/t21-/m0/s1.
What are the key properties of (7aS)-1,3-dioxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide?
(7aS)-1,3-dioxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-1,3-dioxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide is sourced from PubChem (CID 18447871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).