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

C15H18N2O — CID 106222105

IUPAC(3R)-N-pent-4-ynyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESC#CCCCNC(=O)[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C15H18N2O/c1-2-3-6-9-16-15(18)14-10-12-7-4-5-8-13(12)11-17-14/h1,4-5,7-8,14,17H,3,6,9-11H2,(H,16,18)/t14-/m1/s1
InChIKeyYSCHZZBLJPKWRP-CQSZACIVSA-N
MW242.32 g/mol
LogP1.23
Rot. Bonds4

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

(3R)-N-pent-4-ynyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 106222105) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is (3R)-N-pent-4-ynyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-pent-4-ynyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID106222105
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name(3R)-N-pent-4-ynyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESC#CCCCNC(=O)[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C15H18N2O/c1-2-3-6-9-16-15(18)14-10-12-7-4-5-8-13(12)11-17-14/h1,4-5,7-8,14,17H,3,6,9-11H2,(H,16,18)/t14-/m1/s1
InChIKeyYSCHZZBLJPKWRP-CQSZACIVSA-N
XLogP1.23
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3R)-N-pent-4-ynyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide with MolForge

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Related Compounds

(3R)-N-(3-cyanopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 62665883
N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24699121
(3S)-N-(5-amino-5-oxopentyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106235752
(3R)-N-(4-methylpentyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61158740
5-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
CID 103869585
N-(3-methoxypropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4903679
(3S)-N-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 93451421
(3S)-N-(3-sulfamoylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896423
N-(3-amino-3-oxopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43553630
ethyl 4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate
CID 104896592
N-[3-[methyl(propan-2-yl)amino]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106047759
(3S)-N-[3-(cyclopropylmethoxy)propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896132

Frequently Asked Questions

What is the IUPAC name of (3R)-N-pent-4-ynyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-pent-4-ynyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 106222105) is (3R)-N-pent-4-ynyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-pent-4-ynyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-pent-4-ynyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is C#CCCCNC(=O)[C@H]1Cc2ccccc2CN1.
What is the InChIKey of (3R)-N-pent-4-ynyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is YSCHZZBLJPKWRP-CQSZACIVSA-N. The full InChI is InChI=1S/C15H18N2O/c1-2-3-6-9-16-15(18)14-10-12-7-4-5-8-13(12)11-17-14/h1,4-5,7-8,14,17H,3,6,9-11H2,(H,16,18)/t14-/m1/s1.
What are the key properties of (3R)-N-pent-4-ynyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-N-pent-4-ynyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 242.32 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-pent-4-ynyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 106222105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).