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

C22H28N4O3 — CID 18447870

IUPAC(7aS)-1,3-dioxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide
SMILESNC(=O)[C@]12CCCN1C(=O)N(c1ccc(C3(CN4CCCC4)CCC3)cc1)C2=O
InChIInChI=1S/C22H28N4O3/c23-18(27)22-11-4-14-25(22)20(29)26(19(22)28)17-7-5-16(6-8-17)21(9-3-10-21)15-24-12-1-2-13-24/h5-8H,1-4,9-15H2,(H2,23,27)/t22-/m0/s1
InChIKeyPCVQNBRNHGCXJI-QFIPXVFZSA-N
MW396.49 g/mol
LogP1.99
Rot. Bonds5

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

(7aS)-1,3-dioxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide (PubChem CID 18447870) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is (7aS)-1,3-dioxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]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)cyclobutyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide
PubChem CID18447870
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name(7aS)-1,3-dioxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide
SMILESNC(=O)[C@]12CCCN1C(=O)N(c1ccc(C3(CN4CCCC4)CCC3)cc1)C2=O
InChIInChI=1S/C22H28N4O3/c23-18(27)22-11-4-14-25(22)20(29)26(19(22)28)17-7-5-16(6-8-17)21(9-3-10-21)15-24-12-1-2-13-24/h5-8H,1-4,9-15H2,(H2,23,27)/t22-/m0/s1
InChIKeyPCVQNBRNHGCXJI-QFIPXVFZSA-N
XLogP1.99
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.99
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)cyclobutyl]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)cyclobutyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide (CID 18447870) is (7aS)-1,3-dioxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]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)cyclobutyl]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)cyclobutyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide is NC(=O)[C@]12CCCN1C(=O)N(c1ccc(C3(CN4CCCC4)CCC3)cc1)C2=O.
What is the InChIKey of (7aS)-1,3-dioxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide?
The InChIKey is PCVQNBRNHGCXJI-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H28N4O3/c23-18(27)22-11-4-14-25(22)20(29)26(19(22)28)17-7-5-16(6-8-17)21(9-3-10-21)15-24-12-1-2-13-24/h5-8H,1-4,9-15H2,(H2,23,27)/t22-/m0/s1.
What are the key properties of (7aS)-1,3-dioxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide?
(7aS)-1,3-dioxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 1.99, 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)cyclobutyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide is sourced from PubChem (CID 18447870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).