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

C31H35N3O4 — CID 93149747

IUPAC[(3R,4R)-1-(4-methoxybenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2C[C@H](C(=O)N3CCN(c4ccccc4OC)CC3)[C@H](c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C31H35N3O4/c1-22-8-10-23(11-9-22)26-20-34(30(35)24-12-14-25(37-2)15-13-24)21-27(26)31(36)33-18-16-32(17-19-33)28-6-4-5-7-29(28)38-3/h4-15,26-27H,16-21H2,1-3H3/t26-,27-/m0/s1
InChIKeyGXOHEEIBAUHLCM-SVBPBHIXSA-N
MW513.64 g/mol
LogP4.22
Rot. Bonds6

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

[(3R,4R)-1-(4-methoxybenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 93149747) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is [(3R,4R)-1-(4-methoxybenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3R,4R)-1-(4-methoxybenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID93149747
Molecular FormulaC31H35N3O4
Molecular Weight513.64 g/mol
Exact Mass513.26
IUPAC Name[(3R,4R)-1-(4-methoxybenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2C[C@H](C(=O)N3CCN(c4ccccc4OC)CC3)[C@H](c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C31H35N3O4/c1-22-8-10-23(11-9-22)26-20-34(30(35)24-12-14-25(37-2)15-13-24)21-27(26)31(36)33-18-16-32(17-19-33)28-6-4-5-7-29(28)38-3/h4-15,26-27H,16-21H2,1-3H3/t26-,27-/m0/s1
InChIKeyGXOHEEIBAUHLCM-SVBPBHIXSA-N
XLogP4.22
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-fluorobenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42680503
[(3R,4R)-4-(4-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 93148899
1-[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 42826267
[1-(4-methylbenzoyl)-4-phenylpyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42825811
[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylbenzoyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 93148949
[1-benzoyl-4-(3-methoxyphenyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42682036
cyclopropyl-[3-(4-methoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]methanone
CID 42680307
[1-(3-chlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42826347
[(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
[4-(2-methoxyphenyl)piperazin-1-yl]-[(3R,4R)-1-(thiophene-2-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]methanone
CID 98442583
[(3R,4R)-1-(3-methoxybenzoyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 93148856

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-(4-methoxybenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [(3R,4R)-1-(4-methoxybenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 93149747) is [(3R,4R)-1-(4-methoxybenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(3R,4R)-1-(4-methoxybenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(3R,4R)-1-(4-methoxybenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(C(=O)N2C[C@H](C(=O)N3CCN(c4ccccc4OC)CC3)[C@H](c3ccc(C)cc3)C2)cc1.
What is the InChIKey of [(3R,4R)-1-(4-methoxybenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is GXOHEEIBAUHLCM-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H35N3O4/c1-22-8-10-23(11-9-22)26-20-34(30(35)24-12-14-25(37-2)15-13-24)21-27(26)31(36)33-18-16-32(17-19-33)28-6-4-5-7-29(28)38-3/h4-15,26-27H,16-21H2,1-3H3/t26-,27-/m0/s1.
What are the key properties of [(3R,4R)-1-(4-methoxybenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
[(3R,4R)-1-(4-methoxybenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 513.64 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-(4-methoxybenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 93149747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).