(3R)-N-(2-hydroxybutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C14H20N2O2 — CID 113492215

IUPAC(3R)-N-(2-hydroxybutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCCC(O)CNC(=O)[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C14H20N2O2/c1-2-12(17)9-16-14(18)13-7-10-5-3-4-6-11(10)8-15-13/h3-6,12-13,15,17H,2,7-9H2,1H3,(H,16,18)/t12?,13-/m1/s1
InChIKeyDYFUJURKDFDJOR-ZGTCLIOFSA-N
MW248.33 g/mol
LogP0.59
Rot. Bonds4

About (3R)-N-(2-hydroxybutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-N-(2-hydroxybutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 113492215) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is (3R)-N-(2-hydroxybutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(2-hydroxybutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID113492215
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name(3R)-N-(2-hydroxybutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCCC(O)CNC(=O)[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C14H20N2O2/c1-2-12(17)9-16-14(18)13-7-10-5-3-4-6-11(10)8-15-13/h3-6,12-13,15,17H,2,7-9H2,1H3,(H,16,18)/t12?,13-/m1/s1
InChIKeyDYFUJURKDFDJOR-ZGTCLIOFSA-N
XLogP0.59
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-(2-ethylbutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104874033
(3S)-N-(2,2-diethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896691
(3R)-N-(2-methylsulfanylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 113466541
N-(2,2-dimethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61274907
N-(2-cyclopropyl-2-hydroxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 63297112
3-methyl-2-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]butanoic acid
CID 65224076
(3S)-N-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 124589604
(3R)-N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 125150413
4-methyl-5-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
CID 82014376
(3R)-N-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 124610090
(3R)-N-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 125150718
N-(3-ethylpentan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 63842151

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2-hydroxybutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-(2-hydroxybutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 113492215) is (3R)-N-(2-hydroxybutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-(2-hydroxybutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-(2-hydroxybutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CCC(O)CNC(=O)[C@H]1Cc2ccccc2CN1.
What is the InChIKey of (3R)-N-(2-hydroxybutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is DYFUJURKDFDJOR-ZGTCLIOFSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-2-12(17)9-16-14(18)13-7-10-5-3-4-6-11(10)8-15-13/h3-6,12-13,15,17H,2,7-9H2,1H3,(H,16,18)/t12?,13-/m1/s1.
What are the key properties of (3R)-N-(2-hydroxybutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-N-(2-hydroxybutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 248.33 g/mol, XLogP of 0.59, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2-hydroxybutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 113492215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).