[(3S,4S)-4-(2,5-dimethoxyphenyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone

C29H33N3O5 — CID 93154668

IUPAC[(3S,4S)-4-(2,5-dimethoxyphenyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(OC)c([C@H]2CN(C(=O)c3ccco3)C[C@H]2C(=O)N2CCN(c3ccccc3C)CC2)c1
InChIInChI=1S/C29H33N3O5/c1-20-7-4-5-8-25(20)30-12-14-31(15-13-30)28(33)24-19-32(29(34)27-9-6-16-37-27)18-23(24)22-17-21(35-2)10-11-26(22)36-3/h4-11,16-17,23-24H,12-15,18-19H2,1-3H3/t23-,24-/m1/s1
InChIKeySQRKNDKEFSGIFF-DNQXCXABSA-N
MW503.60 g/mol
LogP3.81
Rot. Bonds6

About [(3S,4S)-4-(2,5-dimethoxyphenyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone

[(3S,4S)-4-(2,5-dimethoxyphenyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone (PubChem CID 93154668) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is [(3S,4S)-4-(2,5-dimethoxyphenyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-4-(2,5-dimethoxyphenyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
PubChem CID93154668
Molecular FormulaC29H33N3O5
Molecular Weight503.60 g/mol
Exact Mass503.24
IUPAC Name[(3S,4S)-4-(2,5-dimethoxyphenyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(OC)c([C@H]2CN(C(=O)c3ccco3)C[C@H]2C(=O)N2CCN(c3ccccc3C)CC2)c1
InChIInChI=1S/C29H33N3O5/c1-20-7-4-5-8-25(20)30-12-14-31(15-13-30)28(33)24-19-32(29(34)27-9-6-16-37-27)18-23(24)22-17-21(35-2)10-11-26(22)36-3/h4-11,16-17,23-24H,12-15,18-19H2,1-3H3/t23-,24-/m1/s1
InChIKeySQRKNDKEFSGIFF-DNQXCXABSA-N
XLogP3.81
TPSA75.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylbenzoyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 93148949
[(3R,4R)-1-(3-methoxybenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 98184874
[1-benzoyl-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 42681551
[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
[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
1-[(3S,4S)-3-(2,5-dimethoxyphenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 97479199
[(3R,4R)-1-(4-methoxybenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 93149747
[1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 42681559

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(2,5-dimethoxyphenyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [(3S,4S)-4-(2,5-dimethoxyphenyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone (CID 93154668) is [(3S,4S)-4-(2,5-dimethoxyphenyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(3S,4S)-4-(2,5-dimethoxyphenyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(3S,4S)-4-(2,5-dimethoxyphenyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone is COc1ccc(OC)c([C@H]2CN(C(=O)c3ccco3)C[C@H]2C(=O)N2CCN(c3ccccc3C)CC2)c1.
What is the InChIKey of [(3S,4S)-4-(2,5-dimethoxyphenyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is SQRKNDKEFSGIFF-DNQXCXABSA-N. The full InChI is InChI=1S/C29H33N3O5/c1-20-7-4-5-8-25(20)30-12-14-31(15-13-30)28(33)24-19-32(29(34)27-9-6-16-37-27)18-23(24)22-17-21(35-2)10-11-26(22)36-3/h4-11,16-17,23-24H,12-15,18-19H2,1-3H3/t23-,24-/m1/s1.
What are the key properties of [(3S,4S)-4-(2,5-dimethoxyphenyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
[(3S,4S)-4-(2,5-dimethoxyphenyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 503.60 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-(2,5-dimethoxyphenyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 93154668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).