[(3R,4R)-1-(3-methoxybenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone

C33H39N3O6 — CID 98184874

IUPAC[(3R,4R)-1-(3-methoxybenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2C[C@H](C(=O)N3CCN(c4ccccc4C)CC3)[C@H](c3cc(OC)c(OC)c(OC)c3)C2)c1
InChIInChI=1S/C33H39N3O6/c1-22-9-6-7-12-28(22)34-13-15-35(16-14-34)33(38)27-21-36(32(37)23-10-8-11-25(17-23)39-2)20-26(27)24-18-29(40-3)31(42-5)30(19-24)41-4/h6-12,17-19,26-27H,13-16,20-21H2,1-5H3/t26-,27-/m0/s1
InChIKeyIDCYWMGTZSMTQO-SVBPBHIXSA-N
MW573.69 g/mol
LogP4.23
Rot. Bonds8

About [(3R,4R)-1-(3-methoxybenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone

[(3R,4R)-1-(3-methoxybenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone (PubChem CID 98184874) has the molecular formula C33H39N3O6 and a molecular weight of 573.69 g/mol. Its IUPAC name is [(3R,4R)-1-(3-methoxybenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3R,4R)-1-(3-methoxybenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
PubChem CID98184874
Molecular FormulaC33H39N3O6
Molecular Weight573.69 g/mol
Exact Mass573.28
IUPAC Name[(3R,4R)-1-(3-methoxybenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2C[C@H](C(=O)N3CCN(c4ccccc4C)CC3)[C@H](c3cc(OC)c(OC)c(OC)c3)C2)c1
InChIInChI=1S/C33H39N3O6/c1-22-9-6-7-12-28(22)34-13-15-35(16-14-34)33(38)27-21-36(32(37)23-10-8-11-25(17-23)39-2)20-26(27)24-18-29(40-3)31(42-5)30(19-24)41-4/h6-12,17-19,26-27H,13-16,20-21H2,1-5H3/t26-,27-/m0/s1
InChIKeyIDCYWMGTZSMTQO-SVBPBHIXSA-N
XLogP4.23
TPSA80.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.69
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-benzoyl-4-(3-methoxyphenyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42682036
[1-(3-chlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42826347
[4-(3-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42830921
cyclopentyl-[(3R,4S)-3-(3-methoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]methanone
CID 93154961
[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylbenzoyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 93148949
[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
[1-(2,4-dichlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42680661
[(3R,4R)-1-(4-methoxybenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 93149747
[1-(4-methylbenzoyl)-4-phenylpyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42825811
[(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

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-(3-methoxybenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [(3R,4R)-1-(3-methoxybenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone (CID 98184874) is [(3R,4R)-1-(3-methoxybenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(3R,4R)-1-(3-methoxybenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(3R,4R)-1-(3-methoxybenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone is COc1cccc(C(=O)N2C[C@H](C(=O)N3CCN(c4ccccc4C)CC3)[C@H](c3cc(OC)c(OC)c(OC)c3)C2)c1.
What is the InChIKey of [(3R,4R)-1-(3-methoxybenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is IDCYWMGTZSMTQO-SVBPBHIXSA-N. The full InChI is InChI=1S/C33H39N3O6/c1-22-9-6-7-12-28(22)34-13-15-35(16-14-34)33(38)27-21-36(32(37)23-10-8-11-25(17-23)39-2)20-26(27)24-18-29(40-3)31(42-5)30(19-24)41-4/h6-12,17-19,26-27H,13-16,20-21H2,1-5H3/t26-,27-/m0/s1.
What are the key properties of [(3R,4R)-1-(3-methoxybenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
[(3R,4R)-1-(3-methoxybenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 573.69 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-(3-methoxybenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 98184874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).