(3S)-N-(oxan-4-ylmethyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide

C16H20N2O3 — CID 125167141

IUPAC(3S)-N-(oxan-4-ylmethyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
SMILESO=C1N[C@H](C(=O)NCC2CCOCC2)Cc2ccccc21
InChIInChI=1S/C16H20N2O3/c19-15-13-4-2-1-3-12(13)9-14(18-15)16(20)17-10-11-5-7-21-8-6-11/h1-4,11,14H,5-10H2,(H,17,20)(H,18,19)/t14-/m0/s1
InChIKeyOXKDLGKQJMTUJA-AWEZNQCLSA-N
MW288.35 g/mol
LogP0.88
Rot. Bonds3

About (3S)-N-(oxan-4-ylmethyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide

(3S)-N-(oxan-4-ylmethyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide (PubChem CID 125167141) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (3S)-N-(oxan-4-ylmethyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(oxan-4-ylmethyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
PubChem CID125167141
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(3S)-N-(oxan-4-ylmethyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
SMILESO=C1N[C@H](C(=O)NCC2CCOCC2)Cc2ccccc21
InChIInChI=1S/C16H20N2O3/c19-15-13-4-2-1-3-12(13)9-14(18-15)16(20)17-10-11-5-7-21-8-6-11/h1-4,11,14H,5-10H2,(H,17,20)(H,18,19)/t14-/m0/s1
InChIKeyOXKDLGKQJMTUJA-AWEZNQCLSA-N
XLogP0.88
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chlorophenyl)methyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690377
(3R)-N-[2-(furan-2-yl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 126426160
N-[2-(4-chlorophenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690401
(2S)-N-(oxan-3-ylmethyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 61163649
1-oxo-N-pyrimidin-2-yl-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690484
N-(4-fluorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690445
(3R)-N-[2-(3-methoxyphenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 102260246
N-(2-chlorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690446
(7S,11S)-N-(cyclopropylmethyl)-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133074804
(8S,12S)-N-(cyclopropylmethyl)-8-(2-methylpropyl)-7,10,14-trioxo-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133076193
(3R)-1-oxo-N-[3-(2H-tetrazol-5-yl)propyl]-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 126430967
N-[(1-methylpiperidin-4-yl)methyl]-2,3-dihydro-1H-indole-2-carboxamide
CID 76923243

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(oxan-4-ylmethyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-(oxan-4-ylmethyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide (CID 125167141) is (3S)-N-(oxan-4-ylmethyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-(oxan-4-ylmethyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-(oxan-4-ylmethyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide is O=C1N[C@H](C(=O)NCC2CCOCC2)Cc2ccccc21.
What is the InChIKey of (3S)-N-(oxan-4-ylmethyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide?
The InChIKey is OXKDLGKQJMTUJA-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N2O3/c19-15-13-4-2-1-3-12(13)9-14(18-15)16(20)17-10-11-5-7-21-8-6-11/h1-4,11,14H,5-10H2,(H,17,20)(H,18,19)/t14-/m0/s1.
What are the key properties of (3S)-N-(oxan-4-ylmethyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide?
(3S)-N-(oxan-4-ylmethyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide has a molecular weight of 288.35 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(oxan-4-ylmethyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 125167141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).