[4-(2-methoxyphenyl)piperazin-1-yl]-[(3R,4R)-1-(thiophene-2-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]methanone

C30H35N3O6S — CID 98442583

IUPAC[4-(2-methoxyphenyl)piperazin-1-yl]-[(3R,4R)-1-(thiophene-2-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)[C@H]2CN(C(=O)c3cccs3)C[C@H]2c2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C30H35N3O6S/c1-36-24-9-6-5-8-23(24)31-11-13-32(14-12-31)29(34)22-19-33(30(35)27-10-7-15-40-27)18-21(22)20-16-25(37-2)28(39-4)26(17-20)38-3/h5-10,15-17,21-22H,11-14,18-19H2,1-4H3/t21-,22-/m0/s1
InChIKeyFVSNZCXMYFNNHP-VXKWHMMOSA-N
MW565.69 g/mol
LogP3.99
Rot. Bonds8

About [4-(2-methoxyphenyl)piperazin-1-yl]-[(3R,4R)-1-(thiophene-2-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]methanone

[4-(2-methoxyphenyl)piperazin-1-yl]-[(3R,4R)-1-(thiophene-2-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]methanone (PubChem CID 98442583) has the molecular formula C30H35N3O6S and a molecular weight of 565.69 g/mol. Its IUPAC name is [4-(2-methoxyphenyl)piperazin-1-yl]-[(3R,4R)-1-(thiophene-2-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(2-methoxyphenyl)piperazin-1-yl]-[(3R,4R)-1-(thiophene-2-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]methanone
PubChem CID98442583
Molecular FormulaC30H35N3O6S
Molecular Weight565.69 g/mol
Exact Mass565.22
IUPAC Name[4-(2-methoxyphenyl)piperazin-1-yl]-[(3R,4R)-1-(thiophene-2-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)[C@H]2CN(C(=O)c3cccs3)C[C@H]2c2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C30H35N3O6S/c1-36-24-9-6-5-8-23(24)31-11-13-32(14-12-31)29(34)22-19-33(30(35)27-10-7-15-40-27)18-21(22)20-16-25(37-2)28(39-4)26(17-20)38-3/h5-10,15-17,21-22H,11-14,18-19H2,1-4H3/t21-,22-/m0/s1
InChIKeyFVSNZCXMYFNNHP-VXKWHMMOSA-N
XLogP3.99
TPSA80.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.69
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(3-chlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42826347
[1-(2,4-dichlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42680661
[4-(3-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42830921
[4-(2-methylphenyl)piperazin-1-yl]-[4-(4-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methanone
CID 42680513
[(3R,4R)-1-(3-methoxybenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 98184874
[(3R,4R)-1-(4-methoxybenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 93149747
[1-(4-fluorobenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42680503
[(3S,4R)-1-(2-fluorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 93150155
2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 17428471
1-[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 42826267
[1-(2-fluorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-morpholin-4-ylmethanone
CID 42826342
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone
CID 109134181

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyphenyl)piperazin-1-yl]-[(3R,4R)-1-(thiophene-2-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]methanone?
The IUPAC name of [4-(2-methoxyphenyl)piperazin-1-yl]-[(3R,4R)-1-(thiophene-2-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]methanone (CID 98442583) is [4-(2-methoxyphenyl)piperazin-1-yl]-[(3R,4R)-1-(thiophene-2-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]methanone.
What is the SMILES notation for [4-(2-methoxyphenyl)piperazin-1-yl]-[(3R,4R)-1-(thiophene-2-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]methanone?
The canonical SMILES for [4-(2-methoxyphenyl)piperazin-1-yl]-[(3R,4R)-1-(thiophene-2-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]methanone is COc1ccccc1N1CCN(C(=O)[C@H]2CN(C(=O)c3cccs3)C[C@H]2c2cc(OC)c(OC)c(OC)c2)CC1.
What is the InChIKey of [4-(2-methoxyphenyl)piperazin-1-yl]-[(3R,4R)-1-(thiophene-2-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]methanone?
The InChIKey is FVSNZCXMYFNNHP-VXKWHMMOSA-N. The full InChI is InChI=1S/C30H35N3O6S/c1-36-24-9-6-5-8-23(24)31-11-13-32(14-12-31)29(34)22-19-33(30(35)27-10-7-15-40-27)18-21(22)20-16-25(37-2)28(39-4)26(17-20)38-3/h5-10,15-17,21-22H,11-14,18-19H2,1-4H3/t21-,22-/m0/s1.
What are the key properties of [4-(2-methoxyphenyl)piperazin-1-yl]-[(3R,4R)-1-(thiophene-2-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]methanone?
[4-(2-methoxyphenyl)piperazin-1-yl]-[(3R,4R)-1-(thiophene-2-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]methanone has a molecular weight of 565.69 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyphenyl)piperazin-1-yl]-[(3R,4R)-1-(thiophene-2-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]methanone is sourced from PubChem (CID 98442583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).