cyclohexyl-[3-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]-2-phenylpyrrolidin-1-yl]methanone

C26H32N2O4 — CID 134532747

IUPACcyclohexyl-[3-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]-2-phenylpyrrolidin-1-yl]methanone
SMILESCOc1cc2c(cc1CNC1CCN(C(=O)C3CCCCC3)C1c1ccccc1)OCO2
InChIInChI=1S/C26H32N2O4/c1-30-22-15-24-23(31-17-32-24)14-20(22)16-27-21-12-13-28(25(21)18-8-4-2-5-9-18)26(29)19-10-6-3-7-11-19/h2,4-5,8-9,14-15,19,21,25,27H,3,6-7,10-13,16-17H2,1H3
InChIKeyQRJOKAJZFQSNTL-UHFFFAOYSA-N
MW436.55 g/mol
LogP4.44
Rot. Bonds6

About cyclohexyl-[3-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]-2-phenylpyrrolidin-1-yl]methanone

cyclohexyl-[3-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]-2-phenylpyrrolidin-1-yl]methanone (PubChem CID 134532747) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is cyclohexyl-[3-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]-2-phenylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[3-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]-2-phenylpyrrolidin-1-yl]methanone
PubChem CID134532747
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Namecyclohexyl-[3-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]-2-phenylpyrrolidin-1-yl]methanone
SMILESCOc1cc2c(cc1CNC1CCN(C(=O)C3CCCCC3)C1c1ccccc1)OCO2
InChIInChI=1S/C26H32N2O4/c1-30-22-15-24-23(31-17-32-24)14-20(22)16-27-21-12-13-28(25(21)18-8-4-2-5-9-18)26(29)19-10-6-3-7-11-19/h2,4-5,8-9,14-15,19,21,25,27H,3,6-7,10-13,16-17H2,1H3
InChIKeyQRJOKAJZFQSNTL-UHFFFAOYSA-N
XLogP4.44
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexyl-[3-[(5-cyclopentyl-2-methoxyphenyl)methylamino]-2-phenylpyrrolidin-1-yl]methanone
CID 134532428
cyclohexyl-[3-[[5-(2-ethylbutyl)-2-methoxyphenyl]methylamino]-2-phenylpyrrolidin-1-yl]methanone
CID 134532572
4-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid
CID 120509635
1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 159497901
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(5-cyclopropyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858678
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-phenylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858317
(2R)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-phenylpropanoic acid
CID 99796445
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[5-(2,5-dihydrofuran-3-yl)-2-methoxyphenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140857945
N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-prop-2-enoylpyrrolidine-3-carboxamide
CID 166420165
(2S,3S,4S,5S)-3-tert-butyl-4-[(2-tert-butyl-5-methoxy-4-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 140859019
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(4-methylphenyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858105
2-(6-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylethanone
CID 170759940

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[3-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]-2-phenylpyrrolidin-1-yl]methanone?
The IUPAC name of cyclohexyl-[3-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]-2-phenylpyrrolidin-1-yl]methanone (CID 134532747) is cyclohexyl-[3-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]-2-phenylpyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclohexyl-[3-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]-2-phenylpyrrolidin-1-yl]methanone?
The canonical SMILES for cyclohexyl-[3-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]-2-phenylpyrrolidin-1-yl]methanone is COc1cc2c(cc1CNC1CCN(C(=O)C3CCCCC3)C1c1ccccc1)OCO2.
What is the InChIKey of cyclohexyl-[3-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]-2-phenylpyrrolidin-1-yl]methanone?
The InChIKey is QRJOKAJZFQSNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-30-22-15-24-23(31-17-32-24)14-20(22)16-27-21-12-13-28(25(21)18-8-4-2-5-9-18)26(29)19-10-6-3-7-11-19/h2,4-5,8-9,14-15,19,21,25,27H,3,6-7,10-13,16-17H2,1H3.
What are the key properties of cyclohexyl-[3-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]-2-phenylpyrrolidin-1-yl]methanone?
cyclohexyl-[3-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]-2-phenylpyrrolidin-1-yl]methanone has a molecular weight of 436.55 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[3-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]-2-phenylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 134532747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).