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

C19H18Cl2N2O — CID 124760539

IUPAC(3S,7aS)-2-(3,4-dichlorophenyl)-3-(4-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESCc1ccc([C@@H]2N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]3CCCN23)cc1
InChIInChI=1S/C19H18Cl2N2O/c1-12-4-6-13(7-5-12)18-22-10-2-3-17(22)19(24)23(18)14-8-9-15(20)16(21)11-14/h4-9,11,17-18H,2-3,10H2,1H3/t17-,18-/m0/s1
InChIKeyNEKXQFPDYHNXJB-ROUUACIJSA-N
MW361.27 g/mol
LogP4.81
Rot. Bonds2

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

(3S,7aS)-2-(3,4-dichlorophenyl)-3-(4-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (PubChem CID 124760539) has the molecular formula C19H18Cl2N2O and a molecular weight of 361.27 g/mol. Its IUPAC name is (3S,7aS)-2-(3,4-dichlorophenyl)-3-(4-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

Compound Name(3S,7aS)-2-(3,4-dichlorophenyl)-3-(4-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
PubChem CID124760539
Molecular FormulaC19H18Cl2N2O
Molecular Weight361.27 g/mol
Exact Mass360.08
IUPAC Name(3S,7aS)-2-(3,4-dichlorophenyl)-3-(4-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESCc1ccc([C@@H]2N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]3CCCN23)cc1
InChIInChI=1S/C19H18Cl2N2O/c1-12-4-6-13(7-5-12)18-22-10-2-3-17(22)19(24)23(18)14-8-9-15(20)16(21)11-14/h4-9,11,17-18H,2-3,10H2,1H3/t17-,18-/m0/s1
InChIKeyNEKXQFPDYHNXJB-ROUUACIJSA-N
XLogP4.81
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,7aS)-2-(3,4-dichlorophenyl)-3-(4-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The IUPAC name of (3S,7aS)-2-(3,4-dichlorophenyl)-3-(4-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (CID 124760539) is (3S,7aS)-2-(3,4-dichlorophenyl)-3-(4-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.
What is the SMILES notation for (3S,7aS)-2-(3,4-dichlorophenyl)-3-(4-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The canonical SMILES for (3S,7aS)-2-(3,4-dichlorophenyl)-3-(4-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is Cc1ccc([C@@H]2N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]3CCCN23)cc1.
What is the InChIKey of (3S,7aS)-2-(3,4-dichlorophenyl)-3-(4-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The InChIKey is NEKXQFPDYHNXJB-ROUUACIJSA-N. The full InChI is InChI=1S/C19H18Cl2N2O/c1-12-4-6-13(7-5-12)18-22-10-2-3-17(22)19(24)23(18)14-8-9-15(20)16(21)11-14/h4-9,11,17-18H,2-3,10H2,1H3/t17-,18-/m0/s1.
What are the key properties of (3S,7aS)-2-(3,4-dichlorophenyl)-3-(4-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
(3S,7aS)-2-(3,4-dichlorophenyl)-3-(4-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one has a molecular weight of 361.27 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aS)-2-(3,4-dichlorophenyl)-3-(4-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 124760539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).