(3S)-N-(3-hydroxy-2,2-dimethylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C16H22N2O2 — CID 104940484

IUPAC(3S)-N-(3-hydroxy-2,2-dimethylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC1(C)C(O)CC1NC(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C16H22N2O2/c1-16(2)13(8-14(16)19)18-15(20)12-7-10-5-3-4-6-11(10)9-17-12/h3-6,12-14,17,19H,7-9H2,1-2H3,(H,18,20)/t12-,13?,14?/m0/s1
InChIKeyQHSMXLZLXZMRQL-HSBZDZAISA-N
MW274.36 g/mol
LogP0.98
Rot. Bonds2

About (3S)-N-(3-hydroxy-2,2-dimethylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-(3-hydroxy-2,2-dimethylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 104940484) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (3S)-N-(3-hydroxy-2,2-dimethylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-hydroxy-2,2-dimethylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID104940484
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name(3S)-N-(3-hydroxy-2,2-dimethylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC1(C)C(O)CC1NC(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C16H22N2O2/c1-16(2)13(8-14(16)19)18-15(20)12-7-10-5-3-4-6-11(10)9-17-12/h3-6,12-14,17,19H,7-9H2,1-2H3,(H,18,20)/t12-,13?,14?/m0/s1
InChIKeyQHSMXLZLXZMRQL-HSBZDZAISA-N
XLogP0.98
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S)-N-(3-hydroxy-2,2-dimethylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide with MolForge

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Related Compounds

N-(3-methoxy-2,2-dimethylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119343158
N-(2,3-dimethylcyclopentyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 64907413
N-[(1R,2R)-2-hydroxycyclohexyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 107221971
(3S)-N-(3,4-dimethylcyclohexyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896600
N-(2,3-dimethylcyclohexyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43185707
N-(2-phenylcyclopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 119281644
(3S)-N-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 103287323
(3R)-N',N'-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carbohydrazide
CID 83021398
N-[(2,2-dimethylcyclopropyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 103796884
N-(2-propylcyclopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119342973
N-(3-methylcyclohexyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119285436
N-(2-methyloxolan-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 82729225

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-hydroxy-2,2-dimethylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-(3-hydroxy-2,2-dimethylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 104940484) is (3S)-N-(3-hydroxy-2,2-dimethylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-hydroxy-2,2-dimethylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-(3-hydroxy-2,2-dimethylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CC1(C)C(O)CC1NC(=O)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (3S)-N-(3-hydroxy-2,2-dimethylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is QHSMXLZLXZMRQL-HSBZDZAISA-N. The full InChI is InChI=1S/C16H22N2O2/c1-16(2)13(8-14(16)19)18-15(20)12-7-10-5-3-4-6-11(10)9-17-12/h3-6,12-14,17,19H,7-9H2,1-2H3,(H,18,20)/t12-,13?,14?/m0/s1.
What are the key properties of (3S)-N-(3-hydroxy-2,2-dimethylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-(3-hydroxy-2,2-dimethylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 274.36 g/mol, XLogP of 0.98, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-hydroxy-2,2-dimethylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 104940484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).