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

C14H17N3O — CID 62665883

IUPAC(3R)-N-(3-cyanopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESN#CCCCNC(=O)[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C14H17N3O/c15-7-3-4-8-16-14(18)13-9-11-5-1-2-6-12(11)10-17-13/h1-2,5-6,13,17H,3-4,8-10H2,(H,16,18)/t13-/m1/s1
InChIKeyFUGSTTHTZZKHBL-CYBMUJFWSA-N
MW243.31 g/mol
LogP1.12
Rot. Bonds4

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

(3R)-N-(3-cyanopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 62665883) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is (3R)-N-(3-cyanopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(3-cyanopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID62665883
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name(3R)-N-(3-cyanopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESN#CCCCNC(=O)[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C14H17N3O/c15-7-3-4-8-16-14(18)13-9-11-5-1-2-6-12(11)10-17-13/h1-2,5-6,13,17H,3-4,8-10H2,(H,16,18)/t13-/m1/s1
InChIKeyFUGSTTHTZZKHBL-CYBMUJFWSA-N
XLogP1.12
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-pent-4-ynyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106222105
(3R)-N-(4-methylpentyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61158740
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
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
N-[3-[methyl(propan-2-yl)amino]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106047759
(3S)-N-(3-sulfamoylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896423
(3S)-N-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 93451421
N-(3-amino-3-oxopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43553630
(2S)-2-hydroxy-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid
CID 107836486
(3S)-N-(3-propoxypropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896803

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3-cyanopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-(3-cyanopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 62665883) is (3R)-N-(3-cyanopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-(3-cyanopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-(3-cyanopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is N#CCCCNC(=O)[C@H]1Cc2ccccc2CN1.
What is the InChIKey of (3R)-N-(3-cyanopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is FUGSTTHTZZKHBL-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H17N3O/c15-7-3-4-8-16-14(18)13-9-11-5-1-2-6-12(11)10-17-13/h1-2,5-6,13,17H,3-4,8-10H2,(H,16,18)/t13-/m1/s1.
What are the key properties of (3R)-N-(3-cyanopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-N-(3-cyanopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 243.31 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3-cyanopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 62665883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).