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

C17H23N3O2 — CID 97311671

IUPAC(3S)-N-(1-acetylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(=O)N1CCC(NC(=O)[C@@H]2Cc3ccccc3CN2)CC1
InChIInChI=1S/C17H23N3O2/c1-12(21)20-8-6-15(7-9-20)19-17(22)16-10-13-4-2-3-5-14(13)11-18-16/h2-5,15-16,18H,6-11H2,1H3,(H,19,22)/t16-/m0/s1
InChIKeyGGAAREXFPGDILJ-INIZCTEOSA-N
MW301.39 g/mol
LogP0.83
Rot. Bonds2

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

(3S)-N-(1-acetylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 97311671) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is (3S)-N-(1-acetylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1-acetylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID97311671
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name(3S)-N-(1-acetylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(=O)N1CCC(NC(=O)[C@@H]2Cc3ccccc3CN2)CC1
InChIInChI=1S/C17H23N3O2/c1-12(21)20-8-6-15(7-9-20)19-17(22)16-10-13-4-2-3-5-14(13)11-18-16/h2-5,15-16,18H,6-11H2,1H3,(H,19,22)/t16-/m0/s1
InChIKeyGGAAREXFPGDILJ-INIZCTEOSA-N
XLogP0.83
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride
CID 119853482
N-cyclopentyl-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidine-4-carboxamide
CID 40870441
N-(1-pyridin-2-ylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride
CID 119854490
(3S)-N-(3,4-dimethylcyclohexyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896600
(3S)-N-(1-methyl-2-oxopyrrolidin-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106255764
N-(3-methylcyclohexyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119285436
N-(1,1-dioxothiolan-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24698231
(3S)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 44667214
N-(5-oxopyrrolidin-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106187443
N-(2,3-dimethylcyclopentyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 64907413
(3S)-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896194
N-methyl-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperidine-4-carboxamide
CID 119275567

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1-acetylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-(1-acetylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 97311671) is (3S)-N-(1-acetylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-(1-acetylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-(1-acetylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CC(=O)N1CCC(NC(=O)[C@@H]2Cc3ccccc3CN2)CC1.
What is the InChIKey of (3S)-N-(1-acetylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is GGAAREXFPGDILJ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-12(21)20-8-6-15(7-9-20)19-17(22)16-10-13-4-2-3-5-14(13)11-18-16/h2-5,15-16,18H,6-11H2,1H3,(H,19,22)/t16-/m0/s1.
What are the key properties of (3S)-N-(1-acetylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-(1-acetylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 301.39 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1-acetylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 97311671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).