(3S,7aR)-2-(3-chlorophenyl)-3-pyridin-4-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

C17H16ClN3O — CID 11875197

IUPAC(3S,7aR)-2-(3-chlorophenyl)-3-pyridin-4-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESO=C1[C@H]2CCCN2[C@H](c2ccncc2)N1c1cccc(Cl)c1
InChIInChI=1S/C17H16ClN3O/c18-13-3-1-4-14(11-13)21-16(12-6-8-19-9-7-12)20-10-2-5-15(20)17(21)22/h1,3-4,6-9,11,15-16H,2,5,10H2/t15-,16+/m1/s1
InChIKeyMQJJSEPSMLRIEB-CVEARBPZSA-N
MW313.79 g/mol
LogP3.24
Rot. Bonds2

About (3S,7aR)-2-(3-chlorophenyl)-3-pyridin-4-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

(3S,7aR)-2-(3-chlorophenyl)-3-pyridin-4-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (PubChem CID 11875197) has the molecular formula C17H16ClN3O and a molecular weight of 313.79 g/mol. Its IUPAC name is (3S,7aR)-2-(3-chlorophenyl)-3-pyridin-4-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

Compound Name(3S,7aR)-2-(3-chlorophenyl)-3-pyridin-4-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
PubChem CID11875197
Molecular FormulaC17H16ClN3O
Molecular Weight313.79 g/mol
Exact Mass313.10
IUPAC Name(3S,7aR)-2-(3-chlorophenyl)-3-pyridin-4-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESO=C1[C@H]2CCCN2[C@H](c2ccncc2)N1c1cccc(Cl)c1
InChIInChI=1S/C17H16ClN3O/c18-13-3-1-4-14(11-13)21-16(12-6-8-19-9-7-12)20-10-2-5-15(20)17(21)22/h1,3-4,6-9,11,15-16H,2,5,10H2/t15-,16+/m1/s1
InChIKeyMQJJSEPSMLRIEB-CVEARBPZSA-N
XLogP3.24
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,7aR)-2-(3-chlorophenyl)-3-pyridin-4-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The IUPAC name of (3S,7aR)-2-(3-chlorophenyl)-3-pyridin-4-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (CID 11875197) is (3S,7aR)-2-(3-chlorophenyl)-3-pyridin-4-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.
What is the SMILES notation for (3S,7aR)-2-(3-chlorophenyl)-3-pyridin-4-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The canonical SMILES for (3S,7aR)-2-(3-chlorophenyl)-3-pyridin-4-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is O=C1[C@H]2CCCN2[C@H](c2ccncc2)N1c1cccc(Cl)c1.
What is the InChIKey of (3S,7aR)-2-(3-chlorophenyl)-3-pyridin-4-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The InChIKey is MQJJSEPSMLRIEB-CVEARBPZSA-N. The full InChI is InChI=1S/C17H16ClN3O/c18-13-3-1-4-14(11-13)21-16(12-6-8-19-9-7-12)20-10-2-5-15(20)17(21)22/h1,3-4,6-9,11,15-16H,2,5,10H2/t15-,16+/m1/s1.
What are the key properties of (3S,7aR)-2-(3-chlorophenyl)-3-pyridin-4-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
(3S,7aR)-2-(3-chlorophenyl)-3-pyridin-4-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one has a molecular weight of 313.79 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aR)-2-(3-chlorophenyl)-3-pyridin-4-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 11875197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).