2-[3-(oxazinan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C17H23N3O3 — CID 46987068

IUPAC2-[3-(oxazinan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)C1Cc2ccccc2CN1C(=O)CCN1CCCCO1
InChIInChI=1S/C17H23N3O3/c18-17(22)15-11-13-5-1-2-6-14(13)12-20(15)16(21)7-9-19-8-3-4-10-23-19/h1-2,5-6,15H,3-4,7-12H2,(H2,18,22)
InChIKeyJBNMYJPKXJCSFY-UHFFFAOYSA-N
MW317.39 g/mol
LogP0.84
Rot. Bonds4

About 2-[3-(oxazinan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-[3-(oxazinan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 46987068) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-[3-(oxazinan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-[3-(oxazinan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID46987068
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name2-[3-(oxazinan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)C1Cc2ccccc2CN1C(=O)CCN1CCCCO1
InChIInChI=1S/C17H23N3O3/c18-17(22)15-11-13-5-1-2-6-14(13)12-20(15)16(21)7-9-19-8-3-4-10-23-19/h1-2,5-6,15H,3-4,7-12H2,(H2,18,22)
InChIKeyJBNMYJPKXJCSFY-UHFFFAOYSA-N
XLogP0.84
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(7-aminoheptanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 119689882
(3S)-2-[2-[(2R)-morpholin-2-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 125119699
(3R)-2-[2-[(2R)-morpholin-2-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 125119701
2-[3-(2-aminophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 120608241
(3S)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 9363442
3-(oxazinan-2-yl)-1-(2-pyridin-3-ylpiperidin-1-yl)propan-1-one
CID 47000546
(3S)-2-[4-(4-acetylphenoxy)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41075657
(3R)-2-(2-pyridin-4-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94868095
(3R)-2-[2-[(2S)-oxan-2-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124609302
(3R)-2-[3-(2,3-dimethoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 9363514
(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 59118666
(3S)-2-[(2R)-2-[[(2R)-oxan-2-yl]methoxy]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95169468

Frequently Asked Questions

What is the IUPAC name of 2-[3-(oxazinan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-[3-(oxazinan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 46987068) is 2-[3-(oxazinan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-[3-(oxazinan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-[3-(oxazinan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)C1Cc2ccccc2CN1C(=O)CCN1CCCCO1.
What is the InChIKey of 2-[3-(oxazinan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is JBNMYJPKXJCSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c18-17(22)15-11-13-5-1-2-6-14(13)12-20(15)16(21)7-9-19-8-3-4-10-23-19/h1-2,5-6,15H,3-4,7-12H2,(H2,18,22).
What are the key properties of 2-[3-(oxazinan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-[3-(oxazinan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 317.39 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(oxazinan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 46987068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).