(3S)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methyl-6-oxopiperidine-3-carboxamide

C17H22N2O3 — CID 95273672

IUPAC(3S)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methyl-6-oxopiperidine-3-carboxamide
SMILESCN(C[C@@H]1OCCc2ccccc21)C(=O)[C@H]1CCC(=O)NC1
InChIInChI=1S/C17H22N2O3/c1-19(17(21)13-6-7-16(20)18-10-13)11-15-14-5-3-2-4-12(14)8-9-22-15/h2-5,13,15H,6-11H2,1H3,(H,18,20)/t13-,15-/m0/s1
InChIKeyHRFXFDBVFWTJRV-ZFWWWQNUSA-N
MW302.37 g/mol
LogP1.28
Rot. Bonds3

About (3S)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methyl-6-oxopiperidine-3-carboxamide

(3S)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methyl-6-oxopiperidine-3-carboxamide (PubChem CID 95273672) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is (3S)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methyl-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methyl-6-oxopiperidine-3-carboxamide
PubChem CID95273672
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name(3S)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methyl-6-oxopiperidine-3-carboxamide
SMILESCN(C[C@@H]1OCCc2ccccc21)C(=O)[C@H]1CCC(=O)NC1
InChIInChI=1S/C17H22N2O3/c1-19(17(21)13-6-7-16(20)18-10-13)11-15-14-5-3-2-4-12(14)8-9-22-15/h2-5,13,15H,6-11H2,1H3,(H,18,20)/t13-,15-/m0/s1
InChIKeyHRFXFDBVFWTJRV-ZFWWWQNUSA-N
XLogP1.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methyl-6-oxopiperidine-3-carboxamide with MolForge

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Related Compounds

(3R)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(3-methoxypropyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 92607441
N-benzyl-N-methyl-6-oxopiperidine-3-carboxamide
CID 74464257
(3R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-oxopiperidine-3-carboxamide
CID 94152365
N-methyl-N-(oxan-2-ylmethyl)-6-oxopiperidine-3-carboxamide
CID 113226309
N-[(2-hydroxycyclopentyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
CID 109400314
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3,4,5-trifluoro-N-methylbenzamide
CID 95292524
N-methyl-6-oxo-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 74878818
N-methyl-6-oxo-N-(piperidin-4-ylmethyl)piperidine-3-carboxamide
CID 83192838
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N,2,5-trimethyl-1H-imidazole-4-carboxamide
CID 138036603
(2R)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide
CID 92606011
N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylisoquinoline-1-carboxamide
CID 95284325
methyl 2-[3,4-dihydro-1H-isochromen-1-ylmethyl(methyl)amino]acetate
CID 62737324

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methyl-6-oxopiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methyl-6-oxopiperidine-3-carboxamide (CID 95273672) is (3S)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methyl-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methyl-6-oxopiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methyl-6-oxopiperidine-3-carboxamide is CN(C[C@@H]1OCCc2ccccc21)C(=O)[C@H]1CCC(=O)NC1.
What is the InChIKey of (3S)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methyl-6-oxopiperidine-3-carboxamide?
The InChIKey is HRFXFDBVFWTJRV-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-19(17(21)13-6-7-16(20)18-10-13)11-15-14-5-3-2-4-12(14)8-9-22-15/h2-5,13,15H,6-11H2,1H3,(H,18,20)/t13-,15-/m0/s1.
What are the key properties of (3S)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methyl-6-oxopiperidine-3-carboxamide?
(3S)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methyl-6-oxopiperidine-3-carboxamide has a molecular weight of 302.37 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methyl-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 95273672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).