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

C₁₄H₁₇N₃O — CID 62665883

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 CID: 62665883
• Molecular Formula: C₁₄H₁₇N₃O
• Molecular Weight: 243.31 g/mol
• Exact Mass: 243.14
• IUPAC Name: (3R)-N-(3-cyanopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• SMILES: N#CCCCNC(=O)[C@H]1Cc2ccccc2CN1
• InChI: 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
• InChIKey: FUGSTTHTZZKHBL-CYBMUJFWSA-N
• XLogP: 1.12
• TPSA: 64.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	243.31
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

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).

Sources

• PubChem CID 62665883 — identifiers, structure, computed properties (public domain)

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