(3S)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]-1-(3-phenylphenyl)pyrrolidin-2-one

C29H29N3O — CID 58120177

IUPAC(3S)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]-1-(3-phenylphenyl)pyrrolidin-2-one
SMILESCc1ccc(Cn2cncc2CC[C@H]2CCN(c3cccc(-c4ccccc4)c3)C2=O)cc1
InChIInChI=1S/C29H29N3O/c1-22-10-12-23(13-11-22)20-31-21-30-19-28(31)15-14-25-16-17-32(29(25)33)27-9-5-8-26(18-27)24-6-3-2-4-7-24/h2-13,18-19,21,25H,14-17,20H2,1H3/t25-/m0/s1
InChIKeyLDDAHEHZBLQUSB-VWLOTQADSA-N
MW435.57 g/mol
LogP5.89
Rot. Bonds7

About (3S)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]-1-(3-phenylphenyl)pyrrolidin-2-one

(3S)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]-1-(3-phenylphenyl)pyrrolidin-2-one (PubChem CID 58120177) has the molecular formula C29H29N3O and a molecular weight of 435.57 g/mol. Its IUPAC name is (3S)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]-1-(3-phenylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]-1-(3-phenylphenyl)pyrrolidin-2-one
PubChem CID58120177
Molecular FormulaC29H29N3O
Molecular Weight435.57 g/mol
Exact Mass435.23
IUPAC Name(3S)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]-1-(3-phenylphenyl)pyrrolidin-2-one
SMILESCc1ccc(Cn2cncc2CC[C@H]2CCN(c3cccc(-c4ccccc4)c3)C2=O)cc1
InChIInChI=1S/C29H29N3O/c1-22-10-12-23(13-11-22)20-31-21-30-19-28(31)15-14-25-16-17-32(29(25)33)27-9-5-8-26(18-27)24-6-3-2-4-7-24/h2-13,18-19,21,25H,14-17,20H2,1H3/t25-/m0/s1
InChIKeyLDDAHEHZBLQUSB-VWLOTQADSA-N
XLogP5.89
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]-1-(3-phenylphenyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]-1-(3-phenylphenyl)pyrrolidin-2-one (CID 58120177) is (3S)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]-1-(3-phenylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]-1-(3-phenylphenyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]-1-(3-phenylphenyl)pyrrolidin-2-one is Cc1ccc(Cn2cncc2CC[C@H]2CCN(c3cccc(-c4ccccc4)c3)C2=O)cc1.
What is the InChIKey of (3S)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]-1-(3-phenylphenyl)pyrrolidin-2-one?
The InChIKey is LDDAHEHZBLQUSB-VWLOTQADSA-N. The full InChI is InChI=1S/C29H29N3O/c1-22-10-12-23(13-11-22)20-31-21-30-19-28(31)15-14-25-16-17-32(29(25)33)27-9-5-8-26(18-27)24-6-3-2-4-7-24/h2-13,18-19,21,25H,14-17,20H2,1H3/t25-/m0/s1.
What are the key properties of (3S)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]-1-(3-phenylphenyl)pyrrolidin-2-one?
(3S)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]-1-(3-phenylphenyl)pyrrolidin-2-one has a molecular weight of 435.57 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]-1-(3-phenylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 58120177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).