(3R,7aS)-3-[4-(dimethylamino)phenyl]-2-pyridin-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

C19H22N4O — CID 71686191

IUPAC(3R,7aS)-3-[4-(dimethylamino)phenyl]-2-pyridin-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESCN(C)c1ccc([C@H]2N(c3ccccn3)C(=O)[C@@H]3CCCN32)cc1
InChIInChI=1S/C19H22N4O/c1-21(2)15-10-8-14(9-11-15)18-22-13-5-6-16(22)19(24)23(18)17-7-3-4-12-20-17/h3-4,7-12,16,18H,5-6,13H2,1-2H3/t16-,18+/m0/s1
InChIKeyWGPKRDZVPARWKE-FUHWJXTLSA-N
MW322.41 g/mol
LogP2.66
Rot. Bonds3

About (3R,7aS)-3-[4-(dimethylamino)phenyl]-2-pyridin-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

(3R,7aS)-3-[4-(dimethylamino)phenyl]-2-pyridin-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (PubChem CID 71686191) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is (3R,7aS)-3-[4-(dimethylamino)phenyl]-2-pyridin-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

Compound Name(3R,7aS)-3-[4-(dimethylamino)phenyl]-2-pyridin-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
PubChem CID71686191
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name(3R,7aS)-3-[4-(dimethylamino)phenyl]-2-pyridin-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESCN(C)c1ccc([C@H]2N(c3ccccn3)C(=O)[C@@H]3CCCN32)cc1
InChIInChI=1S/C19H22N4O/c1-21(2)15-10-8-14(9-11-15)18-22-13-5-6-16(22)19(24)23(18)17-7-3-4-12-20-17/h3-4,7-12,16,18H,5-6,13H2,1-2H3/t16-,18+/m0/s1
InChIKeyWGPKRDZVPARWKE-FUHWJXTLSA-N
XLogP2.66
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-3-[4-(dimethylamino)phenyl]-2-pyridin-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The IUPAC name of (3R,7aS)-3-[4-(dimethylamino)phenyl]-2-pyridin-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (CID 71686191) is (3R,7aS)-3-[4-(dimethylamino)phenyl]-2-pyridin-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.
What is the SMILES notation for (3R,7aS)-3-[4-(dimethylamino)phenyl]-2-pyridin-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The canonical SMILES for (3R,7aS)-3-[4-(dimethylamino)phenyl]-2-pyridin-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is CN(C)c1ccc([C@H]2N(c3ccccn3)C(=O)[C@@H]3CCCN32)cc1.
What is the InChIKey of (3R,7aS)-3-[4-(dimethylamino)phenyl]-2-pyridin-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The InChIKey is WGPKRDZVPARWKE-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H22N4O/c1-21(2)15-10-8-14(9-11-15)18-22-13-5-6-16(22)19(24)23(18)17-7-3-4-12-20-17/h3-4,7-12,16,18H,5-6,13H2,1-2H3/t16-,18+/m0/s1.
What are the key properties of (3R,7aS)-3-[4-(dimethylamino)phenyl]-2-pyridin-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
(3R,7aS)-3-[4-(dimethylamino)phenyl]-2-pyridin-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one has a molecular weight of 322.41 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-3-[4-(dimethylamino)phenyl]-2-pyridin-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 71686191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).