[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylbenzoyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone

C31H35N3O3 — CID 93148949

IUPAC[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylbenzoyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc([C@@H]2CN(C(=O)c3ccccc3C)C[C@H]2C(=O)N2CCN(c3ccccc3C)CC2)cc1
InChIInChI=1S/C31H35N3O3/c1-22-8-4-6-10-26(22)30(35)34-20-27(24-12-14-25(37-3)15-13-24)28(21-34)31(36)33-18-16-32(17-19-33)29-11-7-5-9-23(29)2/h4-15,27-28H,16-21H2,1-3H3/t27-,28+/m0/s1
InChIKeyHNRVWBUUZHGCBL-WUFINQPMSA-N
MW497.64 g/mol
LogP4.52
Rot. Bonds5

About [(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylbenzoyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone

[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylbenzoyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone (PubChem CID 93148949) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is [(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylbenzoyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylbenzoyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
PubChem CID93148949
Molecular FormulaC31H35N3O3
Molecular Weight497.64 g/mol
Exact Mass497.27
IUPAC Name[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylbenzoyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc([C@@H]2CN(C(=O)c3ccccc3C)C[C@H]2C(=O)N2CCN(c3ccccc3C)CC2)cc1
InChIInChI=1S/C31H35N3O3/c1-22-8-4-6-10-26(22)30(35)34-20-27(24-12-14-25(37-3)15-13-24)28(21-34)31(36)33-18-16-32(17-19-33)29-11-7-5-9-23(29)2/h4-15,27-28H,16-21H2,1-3H3/t27-,28+/m0/s1
InChIKeyHNRVWBUUZHGCBL-WUFINQPMSA-N
XLogP4.52
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopropyl-[3-(4-methoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]methanone
CID 42680307
[(3R,4R)-1-(4-methoxybenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 93149747
[1-benzoyl-4-(3-methoxyphenyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42682036
[1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42826014
[1-(4-methylbenzoyl)-4-phenylpyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42825811
[4-(3-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42830921
[(3R,4R)-1-(3-methoxybenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 98184874
[4-(2-methylphenyl)piperazin-1-yl]-[4-(4-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methanone
CID 42680513
cyclopentyl-[(3R,4S)-3-(3-methoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]methanone
CID 93154961
[(3S,4S)-4-(2,5-dimethoxyphenyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 93154668
cyclopropyl-[(3R,4S)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]methanone
CID 93154682
1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]propan-1-one
CID 93154678

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylbenzoyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylbenzoyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone (CID 93148949) is [(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylbenzoyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylbenzoyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylbenzoyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone is COc1ccc([C@@H]2CN(C(=O)c3ccccc3C)C[C@H]2C(=O)N2CCN(c3ccccc3C)CC2)cc1.
What is the InChIKey of [(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylbenzoyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is HNRVWBUUZHGCBL-WUFINQPMSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-22-8-4-6-10-26(22)30(35)34-20-27(24-12-14-25(37-3)15-13-24)28(21-34)31(36)33-18-16-32(17-19-33)29-11-7-5-9-23(29)2/h4-15,27-28H,16-21H2,1-3H3/t27-,28+/m0/s1.
What are the key properties of [(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylbenzoyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylbenzoyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 497.64 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylbenzoyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 93148949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).