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

C15H20N2O — CID 114155622

IUPAC(3R)-N-(3-methylbut-2-enyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(C)=CCNC(=O)[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C15H20N2O/c1-11(2)7-8-16-15(18)14-9-12-5-3-4-6-13(12)10-17-14/h3-7,14,17H,8-10H2,1-2H3,(H,16,18)/t14-/m1/s1
InChIKeyWUITZDQWGKDZTG-CQSZACIVSA-N
MW244.34 g/mol
LogP1.78
Rot. Bonds3

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

(3R)-N-(3-methylbut-2-enyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 114155622) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is (3R)-N-(3-methylbut-2-enyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(3-methylbut-2-enyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID114155622
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name(3R)-N-(3-methylbut-2-enyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(C)=CCNC(=O)[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C15H20N2O/c1-11(2)7-8-16-15(18)14-9-12-5-3-4-6-13(12)10-17-14/h3-7,14,17H,8-10H2,1-2H3,(H,16,18)/t14-/m1/s1
InChIKeyWUITZDQWGKDZTG-CQSZACIVSA-N
XLogP1.78
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3-methylbut-2-enyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-(3-methylbut-2-enyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 114155622) is (3R)-N-(3-methylbut-2-enyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-(3-methylbut-2-enyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-(3-methylbut-2-enyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CC(C)=CCNC(=O)[C@H]1Cc2ccccc2CN1.
What is the InChIKey of (3R)-N-(3-methylbut-2-enyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is WUITZDQWGKDZTG-CQSZACIVSA-N. The full InChI is InChI=1S/C15H20N2O/c1-11(2)7-8-16-15(18)14-9-12-5-3-4-6-13(12)10-17-14/h3-7,14,17H,8-10H2,1-2H3,(H,16,18)/t14-/m1/s1.
What are the key properties of (3R)-N-(3-methylbut-2-enyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-N-(3-methylbut-2-enyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 244.34 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3-methylbut-2-enyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 114155622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).