N-(1,3-benzodioxol-5-ylmethyl)cinnoline-3-carboxamide

C17H13N3O3 — CID 110705057

IUPACN-(1,3-benzodioxol-5-ylmethyl)cinnoline-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc2ccccc2nn1
InChIInChI=1S/C17H13N3O3/c21-17(14-8-12-3-1-2-4-13(12)19-20-14)18-9-11-5-6-15-16(7-11)23-10-22-15/h1-8H,9-10H2,(H,18,21)
InChIKeyAARRTLUJAIATHH-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.29
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)cinnoline-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)cinnoline-3-carboxamide (PubChem CID 110705057) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)cinnoline-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)cinnoline-3-carboxamide
PubChem CID110705057
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)cinnoline-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc2ccccc2nn1
InChIInChI=1S/C17H13N3O3/c21-17(14-8-12-3-1-2-4-13(12)19-20-14)18-9-11-5-6-15-16(7-11)23-10-22-15/h1-8H,9-10H2,(H,18,21)
InChIKeyAARRTLUJAIATHH-UHFFFAOYSA-N
XLogP2.29
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(1,3-benzodioxol-5-ylmethyl)cinnoline-3-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-phenylpyridine-2,6-dicarboxamide
CID 109098063
1-(1,3-benzodioxol-5-ylmethyl)-3-quinolin-3-ylurea
CID 175700636
N-(1,3-benzodioxol-5-ylmethyl)-2-phenylquinoline-4-carboxamide
CID 1345651
N-(1,3-benzodioxol-5-ylmethyl)-6-(2-phenylethylamino)pyridazine-3-carboxamide
CID 109120429
N-(1,3-benzodioxol-5-ylmethyl)-6-(diethylamino)pyridazine-3-carboxamide
CID 109120436
N-(1,3-benzodioxol-5-ylmethyl)-6-[(2-chlorophenyl)methylamino]pyridazine-3-carboxamide
CID 109119641
N-(1,3-benzodioxol-5-ylmethyl)-6-(2-fluoroanilino)pyridazine-3-carboxamide
CID 109120467
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-(N-methylanilino)pyrimidine-4-carboxamide
CID 109370555
N-(1,3-benzodioxol-5-ylmethyl)-1-benzothiophene-2-carboxamide
CID 2810328
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
N-(1,3-benzodioxol-5-ylmethyl)-2-propyl-1,3-thiazole-4-carboxamide
CID 72911057
2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-6-methylpyrimidine-4-carboxamide
CID 109327217

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)cinnoline-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)cinnoline-3-carboxamide (CID 110705057) is N-(1,3-benzodioxol-5-ylmethyl)cinnoline-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)cinnoline-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)cinnoline-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cc2ccccc2nn1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)cinnoline-3-carboxamide?
The InChIKey is AARRTLUJAIATHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3/c21-17(14-8-12-3-1-2-4-13(12)19-20-14)18-9-11-5-6-15-16(7-11)23-10-22-15/h1-8H,9-10H2,(H,18,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)cinnoline-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)cinnoline-3-carboxamide has a molecular weight of 307.31 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)cinnoline-3-carboxamide is sourced from PubChem (CID 110705057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).