(3S)-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C17H23N3O — CID 104896194

IUPAC(3S)-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(NC1CCN2CCCC12)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C17H23N3O/c21-17(19-14-7-9-20-8-3-6-16(14)20)15-10-12-4-1-2-5-13(12)11-18-15/h1-2,4-5,14-16,18H,3,6-11H2,(H,19,21)/t14?,15-,16?/m0/s1
InChIKeyKUVDOPKUZOJWIA-PCKAHOCUSA-N
MW285.39 g/mol
LogP1.05
Rot. Bonds2

About (3S)-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 104896194) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is (3S)-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID104896194
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name(3S)-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(NC1CCN2CCCC12)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C17H23N3O/c21-17(19-14-7-9-20-8-3-6-16(14)20)15-10-12-4-1-2-5-13(12)11-18-15/h1-2,4-5,14-16,18H,3,6-11H2,(H,19,21)/t14?,15-,16?/m0/s1
InChIKeyKUVDOPKUZOJWIA-PCKAHOCUSA-N
XLogP1.05
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2,3-dihydro-1H-indole-2-carboxamide
CID 61178008
N-[(1R,2R)-2-hydroxycyclohexyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 107221971
N-(2,3-dimethylcyclohexyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43185707
N-(2,3-dimethylcyclopentyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 64907413
(3R)-N-(2-cyanocyclopentyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 62963639
(3S)-N-(1-acetylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 97311671
N-(2-methyloxolan-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 82729225
N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)piperidine-2-carboxamide
CID 43696375
N-(2-phenylcyclopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 119281644
(3S)-N-(1-methyl-2-oxopyrrolidin-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106255764
(3S)-N-(3-ethyl-2-methylcyclopentyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896608
(3R)-N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 154887354

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 104896194) is (3S)-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is O=C(NC1CCN2CCCC12)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (3S)-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is KUVDOPKUZOJWIA-PCKAHOCUSA-N. The full InChI is InChI=1S/C17H23N3O/c21-17(19-14-7-9-20-8-3-6-16(14)20)15-10-12-4-1-2-5-13(12)11-18-15/h1-2,4-5,14-16,18H,3,6-11H2,(H,19,21)/t14?,15-,16?/m0/s1.
What are the key properties of (3S)-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 285.39 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 104896194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).