1-[(3S,4S)-3-(2,5-dimethoxyphenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one

C22H33N3O4 — CID 97479199

IUPAC1-[(3S,4S)-3-(2,5-dimethoxyphenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCOc1ccc(OC)c([C@H]2CN(C(=O)C(C)C)C[C@H]2C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C22H33N3O4/c1-15(2)21(26)25-13-18(17-12-16(28-4)6-7-20(17)29-5)19(14-25)22(27)24-10-8-23(3)9-11-24/h6-7,12,15,18-19H,8-11,13-14H2,1-5H3/t18-,19-/m1/s1
InChIKeyDLNNZMOMKRBIHR-RTBURBONSA-N
MW403.52 g/mol
LogP1.68
Rot. Bonds5

About 1-[(3S,4S)-3-(2,5-dimethoxyphenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one

1-[(3S,4S)-3-(2,5-dimethoxyphenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 97479199) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is 1-[(3S,4S)-3-(2,5-dimethoxyphenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-3-(2,5-dimethoxyphenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one
PubChem CID97479199
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Name1-[(3S,4S)-3-(2,5-dimethoxyphenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCOc1ccc(OC)c([C@H]2CN(C(=O)C(C)C)C[C@H]2C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C22H33N3O4/c1-15(2)21(26)25-13-18(17-12-16(28-4)6-7-20(17)29-5)19(14-25)22(27)24-10-8-23(3)9-11-24/h6-7,12,15,18-19H,8-11,13-14H2,1-5H3/t18-,19-/m1/s1
InChIKeyDLNNZMOMKRBIHR-RTBURBONSA-N
XLogP1.68
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 93153864
(3S,4S)-N-cyclopropyl-3-(2,5-dimethoxyphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbothioamide
CID 93154544
[1-benzoyl-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 42681551
1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 93153820
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 42681828
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
[1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 42681559
1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 42681566
(3S,4R)-4-(2,4-dimethoxyphenyl)-1-(2-methylpropanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93154020
(3S,4S)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide
CID 93154716
cyclopentyl-[(3R,4R)-3-(2,4-dimethoxyphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]methanone
CID 93154878

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-(2,5-dimethoxyphenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(3S,4S)-3-(2,5-dimethoxyphenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one (CID 97479199) is 1-[(3S,4S)-3-(2,5-dimethoxyphenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3S,4S)-3-(2,5-dimethoxyphenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(3S,4S)-3-(2,5-dimethoxyphenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one is COc1ccc(OC)c([C@H]2CN(C(=O)C(C)C)C[C@H]2C(=O)N2CCN(C)CC2)c1.
What is the InChIKey of 1-[(3S,4S)-3-(2,5-dimethoxyphenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
The InChIKey is DLNNZMOMKRBIHR-RTBURBONSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-15(2)21(26)25-13-18(17-12-16(28-4)6-7-20(17)29-5)19(14-25)22(27)24-10-8-23(3)9-11-24/h6-7,12,15,18-19H,8-11,13-14H2,1-5H3/t18-,19-/m1/s1.
What are the key properties of 1-[(3S,4S)-3-(2,5-dimethoxyphenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
1-[(3S,4S)-3-(2,5-dimethoxyphenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 403.52 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-(2,5-dimethoxyphenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 97479199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).