4-(3,4,4a,5-tetrahydro-1H-isoquinoline-2-carbonyl)benzamide

C17H18N2O2 — CID 174784338

IUPAC4-(3,4,4a,5-tetrahydro-1H-isoquinoline-2-carbonyl)benzamide
SMILESNC(=O)c1ccc(C(=O)N2CCC3CC=CC=C3C2)cc1
InChIInChI=1S/C17H18N2O2/c18-16(20)13-5-7-14(8-6-13)17(21)19-10-9-12-3-1-2-4-15(12)11-19/h1-2,4-8,12H,3,9-11H2,(H2,18,20)
InChIKeyHPEWTVKCSZOOSN-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.13
Rot. Bonds2

About 4-(3,4,4a,5-tetrahydro-1H-isoquinoline-2-carbonyl)benzamide

4-(3,4,4a,5-tetrahydro-1H-isoquinoline-2-carbonyl)benzamide (PubChem CID 174784338) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-(3,4,4a,5-tetrahydro-1H-isoquinoline-2-carbonyl)benzamide.

Molecular Properties

Compound Name4-(3,4,4a,5-tetrahydro-1H-isoquinoline-2-carbonyl)benzamide
PubChem CID174784338
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name4-(3,4,4a,5-tetrahydro-1H-isoquinoline-2-carbonyl)benzamide
SMILESNC(=O)c1ccc(C(=O)N2CCC3CC=CC=C3C2)cc1
InChIInChI=1S/C17H18N2O2/c18-16(20)13-5-7-14(8-6-13)17(21)19-10-9-12-3-1-2-4-15(12)11-19/h1-2,4-8,12H,3,9-11H2,(H2,18,20)
InChIKeyHPEWTVKCSZOOSN-UHFFFAOYSA-N
XLogP2.13
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(3,4,4a,5-tetrahydro-1H-isoquinoline-2-carbonyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5-tetrahydro-1H-isoquinoline-2-carbonyl)benzamide?
The IUPAC name of 4-(3,4,4a,5-tetrahydro-1H-isoquinoline-2-carbonyl)benzamide (CID 174784338) is 4-(3,4,4a,5-tetrahydro-1H-isoquinoline-2-carbonyl)benzamide.
What is the SMILES notation for 4-(3,4,4a,5-tetrahydro-1H-isoquinoline-2-carbonyl)benzamide?
The canonical SMILES for 4-(3,4,4a,5-tetrahydro-1H-isoquinoline-2-carbonyl)benzamide is NC(=O)c1ccc(C(=O)N2CCC3CC=CC=C3C2)cc1.
What is the InChIKey of 4-(3,4,4a,5-tetrahydro-1H-isoquinoline-2-carbonyl)benzamide?
The InChIKey is HPEWTVKCSZOOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c18-16(20)13-5-7-14(8-6-13)17(21)19-10-9-12-3-1-2-4-15(12)11-19/h1-2,4-8,12H,3,9-11H2,(H2,18,20).
What are the key properties of 4-(3,4,4a,5-tetrahydro-1H-isoquinoline-2-carbonyl)benzamide?
4-(3,4,4a,5-tetrahydro-1H-isoquinoline-2-carbonyl)benzamide has a molecular weight of 282.34 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4a,5-tetrahydro-1H-isoquinoline-2-carbonyl)benzamide is sourced from PubChem (CID 174784338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).