(3S)-N-(1-hydroxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C13H18N2O2 — CID 104896123

IUPAC(3S)-N-(1-hydroxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(CO)NC(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C13H18N2O2/c1-9(8-16)15-13(17)12-6-10-4-2-3-5-11(10)7-14-12/h2-5,9,12,14,16H,6-8H2,1H3,(H,15,17)/t9?,12-/m0/s1
InChIKeyUDKOQIWEIZXBLJ-ACGXKRRESA-N
MW234.30 g/mol
LogP0.20
Rot. Bonds3

About (3S)-N-(1-hydroxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-(1-hydroxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 104896123) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is (3S)-N-(1-hydroxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1-hydroxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID104896123
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name(3S)-N-(1-hydroxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(CO)NC(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C13H18N2O2/c1-9(8-16)15-13(17)12-6-10-4-2-3-5-11(10)7-14-12/h2-5,9,12,14,16H,6-8H2,1H3,(H,15,17)/t9?,12-/m0/s1
InChIKeyUDKOQIWEIZXBLJ-ACGXKRRESA-N
XLogP0.20
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-(5-methylhexan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61154225
3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid
CID 61162351
N-(1-methoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24693482
N-[1-(dimethylamino)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 82945792
(3S)-N-(1-methylsulfinylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896892
(3S)-N-(1-ethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896414
N-octan-2-yl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43711414
N-(3-ethylpentan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 63842151
N-(3-methylpentan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61464120
N-[1-(5-methylthiophen-2-yl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 119330940
(3S)-N-(1,1-dimethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896569
methyl (2S)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoate
CID 43709406

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1-hydroxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-(1-hydroxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 104896123) is (3S)-N-(1-hydroxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-(1-hydroxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-(1-hydroxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CC(CO)NC(=O)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (3S)-N-(1-hydroxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is UDKOQIWEIZXBLJ-ACGXKRRESA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9(8-16)15-13(17)12-6-10-4-2-3-5-11(10)7-14-12/h2-5,9,12,14,16H,6-8H2,1H3,(H,15,17)/t9?,12-/m0/s1.
What are the key properties of (3S)-N-(1-hydroxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-(1-hydroxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 234.30 g/mol, XLogP of 0.20, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1-hydroxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 104896123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).