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

C25H24N2O — CID 135034678

IUPAC(3R,5R,7aS)-1-(4-methylphenyl)-3,5-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one
SMILESCc1ccc(N2C(=O)[C@@H](c3ccccc3)N3[C@@H](c4ccccc4)CC[C@H]23)cc1
InChIInChI=1S/C25H24N2O/c1-18-12-14-21(15-13-18)26-23-17-16-22(19-8-4-2-5-9-19)27(23)24(25(26)28)20-10-6-3-7-11-20/h2-15,22-24H,16-17H2,1H3/t22-,23-,24-/m1/s1
InChIKeyWCEDNBSMGZYEFX-WXFUMESZSA-N
MW368.48 g/mol
LogP5.25
Rot. Bonds3

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

(3R,5R,7aS)-1-(4-methylphenyl)-3,5-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one (PubChem CID 135034678) has the molecular formula C25H24N2O and a molecular weight of 368.48 g/mol. Its IUPAC name is (3R,5R,7aS)-1-(4-methylphenyl)-3,5-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one.

Molecular Properties

Compound Name(3R,5R,7aS)-1-(4-methylphenyl)-3,5-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one
PubChem CID135034678
Molecular FormulaC25H24N2O
Molecular Weight368.48 g/mol
Exact Mass368.19
IUPAC Name(3R,5R,7aS)-1-(4-methylphenyl)-3,5-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one
SMILESCc1ccc(N2C(=O)[C@@H](c3ccccc3)N3[C@@H](c4ccccc4)CC[C@H]23)cc1
InChIInChI=1S/C25H24N2O/c1-18-12-14-21(15-13-18)26-23-17-16-22(19-8-4-2-5-9-19)27(23)24(25(26)28)20-10-6-3-7-11-20/h2-15,22-24H,16-17H2,1H3/t22-,23-,24-/m1/s1
InChIKeyWCEDNBSMGZYEFX-WXFUMESZSA-N
XLogP5.25
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.48
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,7aS)-1-(4-methylphenyl)-3,5-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one?
The IUPAC name of (3R,5R,7aS)-1-(4-methylphenyl)-3,5-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one (CID 135034678) is (3R,5R,7aS)-1-(4-methylphenyl)-3,5-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one.
What is the SMILES notation for (3R,5R,7aS)-1-(4-methylphenyl)-3,5-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one?
The canonical SMILES for (3R,5R,7aS)-1-(4-methylphenyl)-3,5-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one is Cc1ccc(N2C(=O)[C@@H](c3ccccc3)N3[C@@H](c4ccccc4)CC[C@H]23)cc1.
What is the InChIKey of (3R,5R,7aS)-1-(4-methylphenyl)-3,5-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one?
The InChIKey is WCEDNBSMGZYEFX-WXFUMESZSA-N. The full InChI is InChI=1S/C25H24N2O/c1-18-12-14-21(15-13-18)26-23-17-16-22(19-8-4-2-5-9-19)27(23)24(25(26)28)20-10-6-3-7-11-20/h2-15,22-24H,16-17H2,1H3/t22-,23-,24-/m1/s1.
What are the key properties of (3R,5R,7aS)-1-(4-methylphenyl)-3,5-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one?
(3R,5R,7aS)-1-(4-methylphenyl)-3,5-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one has a molecular weight of 368.48 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,7aS)-1-(4-methylphenyl)-3,5-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one is sourced from PubChem (CID 135034678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).