3,3-dimethyl-1-[(3S,4R)-3-(piperidine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]butan-1-one

C25H38N2O5 — CID 93150194

IUPAC3,3-dimethyl-1-[(3S,4R)-3-(piperidine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
SMILESCOc1cc([C@@H]2CN(C(=O)CC(C)(C)C)C[C@H]2C(=O)N2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C25H38N2O5/c1-25(2,3)14-22(28)27-15-18(19(16-27)24(29)26-10-8-7-9-11-26)17-12-20(30-4)23(32-6)21(13-17)31-5/h12-13,18-19H,7-11,14-16H2,1-6H3/t18-,19+/m0/s1
InChIKeyCHRQJKCGFWXSKW-RBUKOAKNSA-N
MW446.59 g/mol
LogP3.70
Rot. Bonds6

About 3,3-dimethyl-1-[(3S,4R)-3-(piperidine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]butan-1-one

3,3-dimethyl-1-[(3S,4R)-3-(piperidine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 93150194) has the molecular formula C25H38N2O5 and a molecular weight of 446.59 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(3S,4R)-3-(piperidine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[(3S,4R)-3-(piperidine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
PubChem CID93150194
Molecular FormulaC25H38N2O5
Molecular Weight446.59 g/mol
Exact Mass446.28
IUPAC Name3,3-dimethyl-1-[(3S,4R)-3-(piperidine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
SMILESCOc1cc([C@@H]2CN(C(=O)CC(C)(C)C)C[C@H]2C(=O)N2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C25H38N2O5/c1-25(2,3)14-22(28)27-15-18(19(16-27)24(29)26-10-8-7-9-11-26)17-12-20(30-4)23(32-6)21(13-17)31-5/h12-13,18-19H,7-11,14-16H2,1-6H3/t18-,19+/m0/s1
InChIKeyCHRQJKCGFWXSKW-RBUKOAKNSA-N
XLogP3.70
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-1-(3,3-dimethylbutanoyl)-N-ethyl-N-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150255
3,3-dimethyl-1-[3-phenyl-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 42825801
1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 93153820
[(3S,4R)-1-(2,4-dichlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 93150211
[(3S,4R)-1-(2-fluorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 93150155
(3S,4R)-N-tert-butyl-3-(morpholine-4-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboxamide
CID 97479082
1-(cyclopentanecarbonyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42826298
(3S,4R)-1-N-tert-butyl-3-N-(cyclopropylmethyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide
CID 93150334
(3R,4S)-1-(3-methylbutanoyl)-N-(2-methylpropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149810
1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 93153864
(3R,4S)-1-(cyclopentanecarbonyl)-N-(2-methylpropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149829
(3S,4R)-1-(cyclopentanecarbonyl)-N-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 97479051

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(3S,4R)-3-(piperidine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[(3S,4R)-3-(piperidine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]butan-1-one (CID 93150194) is 3,3-dimethyl-1-[(3S,4R)-3-(piperidine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[(3S,4R)-3-(piperidine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[(3S,4R)-3-(piperidine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]butan-1-one is COc1cc([C@@H]2CN(C(=O)CC(C)(C)C)C[C@H]2C(=O)N2CCCCC2)cc(OC)c1OC.
What is the InChIKey of 3,3-dimethyl-1-[(3S,4R)-3-(piperidine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is CHRQJKCGFWXSKW-RBUKOAKNSA-N. The full InChI is InChI=1S/C25H38N2O5/c1-25(2,3)14-22(28)27-15-18(19(16-27)24(29)26-10-8-7-9-11-26)17-12-20(30-4)23(32-6)21(13-17)31-5/h12-13,18-19H,7-11,14-16H2,1-6H3/t18-,19+/m0/s1.
What are the key properties of 3,3-dimethyl-1-[(3S,4R)-3-(piperidine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]butan-1-one?
3,3-dimethyl-1-[(3S,4R)-3-(piperidine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 446.59 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(3S,4R)-3-(piperidine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 93150194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).