cyclopropyl-[(3R,4S)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]methanone

C28H35N3O4 — CID 93154682

IUPACcyclopropyl-[(3R,4S)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]methanone
SMILESCOc1ccc(OC)c([C@@H]2CN(C(=O)C3CC3)C[C@H]2C(=O)N2CCN(c3ccccc3C)CC2)c1
InChIInChI=1S/C28H35N3O4/c1-19-6-4-5-7-25(19)29-12-14-30(15-13-29)28(33)24-18-31(27(32)20-8-9-20)17-23(24)22-16-21(34-2)10-11-26(22)35-3/h4-7,10-11,16,20,23-24H,8-9,12-15,17-18H2,1-3H3/t23-,24+/m0/s1
InChIKeyJHEATYCBZVGLDZ-BJKOFHAPSA-N
MW477.61 g/mol
LogP3.31
Rot. Bonds6

About cyclopropyl-[(3R,4S)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]methanone

cyclopropyl-[(3R,4S)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]methanone (PubChem CID 93154682) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is cyclopropyl-[(3R,4S)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3R,4S)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]methanone
PubChem CID93154682
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Namecyclopropyl-[(3R,4S)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]methanone
SMILESCOc1ccc(OC)c([C@@H]2CN(C(=O)C3CC3)C[C@H]2C(=O)N2CCN(c3ccccc3C)CC2)c1
InChIInChI=1S/C28H35N3O4/c1-19-6-4-5-7-25(19)29-12-14-30(15-13-29)28(33)24-18-31(27(32)20-8-9-20)17-23(24)22-16-21(34-2)10-11-26(22)35-3/h4-7,10-11,16,20,23-24H,8-9,12-15,17-18H2,1-3H3/t23-,24+/m0/s1
InChIKeyJHEATYCBZVGLDZ-BJKOFHAPSA-N
XLogP3.31
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]propan-1-one
CID 93154678
cyclopropyl-[3-(4-methoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]methanone
CID 42680307
[(3S,4S)-4-(2,5-dimethoxyphenyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 93154668
cyclopentyl-[(3R,4S)-3-(3-methoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]methanone
CID 93154961
[1-benzoyl-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 42681551
1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 93153864
cyclopentyl-[(3R,4R)-3-(2,4-dimethoxyphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]methanone
CID 93154878
1-(cyclopropanecarbonyl)-4-(2,5-dimethoxyphenyl)-N,N-diethylpyrrolidine-3-carboxamide
CID 42830397
[(3R,4R)-1-(3-methoxybenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 98184874
[(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
1-[(3S,4S)-3-(2,5-dimethoxyphenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 97479199

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3R,4S)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(3R,4S)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]methanone (CID 93154682) is cyclopropyl-[(3R,4S)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3R,4S)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3R,4S)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]methanone is COc1ccc(OC)c([C@@H]2CN(C(=O)C3CC3)C[C@H]2C(=O)N2CCN(c3ccccc3C)CC2)c1.
What is the InChIKey of cyclopropyl-[(3R,4S)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]methanone?
The InChIKey is JHEATYCBZVGLDZ-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-19-6-4-5-7-25(19)29-12-14-30(15-13-29)28(33)24-18-31(27(32)20-8-9-20)17-23(24)22-16-21(34-2)10-11-26(22)35-3/h4-7,10-11,16,20,23-24H,8-9,12-15,17-18H2,1-3H3/t23-,24+/m0/s1.
What are the key properties of cyclopropyl-[(3R,4S)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]methanone?
cyclopropyl-[(3R,4S)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]methanone has a molecular weight of 477.61 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3R,4S)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 93154682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).