(3S)-N-(oxan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C16H22N2O2 — CID 104896399

IUPAC(3S)-N-(oxan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(NCC1CCCCO1)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C16H22N2O2/c19-16(18-11-14-7-3-4-8-20-14)15-9-12-5-1-2-6-13(12)10-17-15/h1-2,5-6,14-15,17H,3-4,7-11H2,(H,18,19)/t14?,15-/m0/s1
InChIKeySUHPDZHKVQDUDH-LOACHALJSA-N
MW274.36 g/mol
LogP1.39
Rot. Bonds3

About (3S)-N-(oxan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-(oxan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 104896399) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (3S)-N-(oxan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(oxan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID104896399
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name(3S)-N-(oxan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(NCC1CCCCO1)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C16H22N2O2/c19-16(18-11-14-7-3-4-8-20-14)15-9-12-5-1-2-6-13(12)10-17-15/h1-2,5-6,14-15,17H,3-4,7-11H2,(H,18,19)/t14?,15-/m0/s1
InChIKeySUHPDZHKVQDUDH-LOACHALJSA-N
XLogP1.39
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(oxolan-2-ylmethyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 61149060
(2S)-N-(oxolan-2-ylmethyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide;hydrochloride
CID 44666751
(3S)-N-methyl-N-(oxan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896364
N-methyl-N-(oxan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119301969
(3S)-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 27512416
N-(thian-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 115733933
N-[(2,2-dimethylcyclopropyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 103796884
(3S)-N-[(1-methylpiperidin-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896407
N-[[4-(cyclohexylcarbamoyl)cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 44667822
N-(2-cyclopropylethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119039078
N-[1-(oxolan-2-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 71895287
(3R)-N-[(3-hydroxyoxolan-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106101517

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(oxan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-(oxan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 104896399) is (3S)-N-(oxan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-(oxan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-(oxan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is O=C(NCC1CCCCO1)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (3S)-N-(oxan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is SUHPDZHKVQDUDH-LOACHALJSA-N. The full InChI is InChI=1S/C16H22N2O2/c19-16(18-11-14-7-3-4-8-20-14)15-9-12-5-1-2-6-13(12)10-17-15/h1-2,5-6,14-15,17H,3-4,7-11H2,(H,18,19)/t14?,15-/m0/s1.
What are the key properties of (3S)-N-(oxan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-(oxan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 274.36 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(oxan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 104896399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).