[3-benzoyl-2-(4-methylphenyl)-4-phenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone

C33H35N3O3 — CID 23738792

IUPAC[3-benzoyl-2-(4-methylphenyl)-4-phenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone
SMILESCc1ccc(C2C(C(=O)c3ccccc3)C(c3ccccc3)C(C(=O)N3CCNCC3)N2C(=O)C2CC2)cc1
InChIInChI=1S/C33H35N3O3/c1-22-12-14-24(15-13-22)29-28(31(37)25-10-6-3-7-11-25)27(23-8-4-2-5-9-23)30(36(29)32(38)26-16-17-26)33(39)35-20-18-34-19-21-35/h2-15,26-30,34H,16-21H2,1H3
InChIKeyCTAVITHMRDWXMI-UHFFFAOYSA-N
MW521.66 g/mol
LogP4.37
Rot. Bonds6

About [3-benzoyl-2-(4-methylphenyl)-4-phenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone

[3-benzoyl-2-(4-methylphenyl)-4-phenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone (PubChem CID 23738792) has the molecular formula C33H35N3O3 and a molecular weight of 521.66 g/mol. Its IUPAC name is [3-benzoyl-2-(4-methylphenyl)-4-phenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[3-benzoyl-2-(4-methylphenyl)-4-phenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone
PubChem CID23738792
Molecular FormulaC33H35N3O3
Molecular Weight521.66 g/mol
Exact Mass521.27
IUPAC Name[3-benzoyl-2-(4-methylphenyl)-4-phenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone
SMILESCc1ccc(C2C(C(=O)c3ccccc3)C(c3ccccc3)C(C(=O)N3CCNCC3)N2C(=O)C2CC2)cc1
InChIInChI=1S/C33H35N3O3/c1-22-12-14-24(15-13-22)29-28(31(37)25-10-6-3-7-11-25)27(23-8-4-2-5-9-23)30(36(29)32(38)26-16-17-26)33(39)35-20-18-34-19-21-35/h2-15,26-30,34H,16-21H2,1H3
InChIKeyCTAVITHMRDWXMI-UHFFFAOYSA-N
XLogP4.37
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-benzoyl-2-(4-methylphenyl)-4-phenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [3-benzoyl-2-(4-methylphenyl)-4-phenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone (CID 23738792) is [3-benzoyl-2-(4-methylphenyl)-4-phenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [3-benzoyl-2-(4-methylphenyl)-4-phenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [3-benzoyl-2-(4-methylphenyl)-4-phenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone is Cc1ccc(C2C(C(=O)c3ccccc3)C(c3ccccc3)C(C(=O)N3CCNCC3)N2C(=O)C2CC2)cc1.
What is the InChIKey of [3-benzoyl-2-(4-methylphenyl)-4-phenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone?
The InChIKey is CTAVITHMRDWXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O3/c1-22-12-14-24(15-13-22)29-28(31(37)25-10-6-3-7-11-25)27(23-8-4-2-5-9-23)30(36(29)32(38)26-16-17-26)33(39)35-20-18-34-19-21-35/h2-15,26-30,34H,16-21H2,1H3.
What are the key properties of [3-benzoyl-2-(4-methylphenyl)-4-phenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone?
[3-benzoyl-2-(4-methylphenyl)-4-phenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone has a molecular weight of 521.66 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzoyl-2-(4-methylphenyl)-4-phenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 23738792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).