(3R,7aS)-2-(5-chloro-2-methoxyphenyl)-3-(4-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

C20H21ClN2O2 — CID 71686216

IUPAC(3R,7aS)-2-(5-chloro-2-methoxyphenyl)-3-(4-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESCOc1ccc(Cl)cc1N1C(=O)[C@@H]2CCCN2[C@H]1c1ccc(C)cc1
InChIInChI=1S/C20H21ClN2O2/c1-13-5-7-14(8-6-13)19-22-11-3-4-16(22)20(24)23(19)17-12-15(21)9-10-18(17)25-2/h5-10,12,16,19H,3-4,11H2,1-2H3/t16-,19+/m0/s1
InChIKeyMHNHSGIUAAEEFT-QFBILLFUSA-N
MW356.85 g/mol
LogP4.17
Rot. Bonds3

About (3R,7aS)-2-(5-chloro-2-methoxyphenyl)-3-(4-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

(3R,7aS)-2-(5-chloro-2-methoxyphenyl)-3-(4-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (PubChem CID 71686216) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is (3R,7aS)-2-(5-chloro-2-methoxyphenyl)-3-(4-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

Compound Name(3R,7aS)-2-(5-chloro-2-methoxyphenyl)-3-(4-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
PubChem CID71686216
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC Name(3R,7aS)-2-(5-chloro-2-methoxyphenyl)-3-(4-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESCOc1ccc(Cl)cc1N1C(=O)[C@@H]2CCCN2[C@H]1c1ccc(C)cc1
InChIInChI=1S/C20H21ClN2O2/c1-13-5-7-14(8-6-13)19-22-11-3-4-16(22)20(24)23(19)17-12-15(21)9-10-18(17)25-2/h5-10,12,16,19H,3-4,11H2,1-2H3/t16-,19+/m0/s1
InChIKeyMHNHSGIUAAEEFT-QFBILLFUSA-N
XLogP4.17
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,7aS)-2-(5-chloro-2-methoxyphenyl)-3-(4-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-2-(5-chloro-2-methoxyphenyl)-3-(4-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The IUPAC name of (3R,7aS)-2-(5-chloro-2-methoxyphenyl)-3-(4-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (CID 71686216) is (3R,7aS)-2-(5-chloro-2-methoxyphenyl)-3-(4-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.
What is the SMILES notation for (3R,7aS)-2-(5-chloro-2-methoxyphenyl)-3-(4-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The canonical SMILES for (3R,7aS)-2-(5-chloro-2-methoxyphenyl)-3-(4-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is COc1ccc(Cl)cc1N1C(=O)[C@@H]2CCCN2[C@H]1c1ccc(C)cc1.
What is the InChIKey of (3R,7aS)-2-(5-chloro-2-methoxyphenyl)-3-(4-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The InChIKey is MHNHSGIUAAEEFT-QFBILLFUSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c1-13-5-7-14(8-6-13)19-22-11-3-4-16(22)20(24)23(19)17-12-15(21)9-10-18(17)25-2/h5-10,12,16,19H,3-4,11H2,1-2H3/t16-,19+/m0/s1.
What are the key properties of (3R,7aS)-2-(5-chloro-2-methoxyphenyl)-3-(4-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
(3R,7aS)-2-(5-chloro-2-methoxyphenyl)-3-(4-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one has a molecular weight of 356.85 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-2-(5-chloro-2-methoxyphenyl)-3-(4-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 71686216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).