3,4,5a,10a-tetrahydrobenzo[b][1,6]naphthyridine-10-carboxamide

C13H13N3O — CID 123849895

IUPAC3,4,5a,10a-tetrahydrobenzo[b][1,6]naphthyridine-10-carboxamide
SMILESNC(=O)C1=C2C=CC=CC2N=C2CCN=CC21
InChIInChI=1S/C13H13N3O/c14-13(17)12-8-3-1-2-4-10(8)16-11-5-6-15-7-9(11)12/h1-4,7,9-10H,5-6H2,(H2,14,17)
InChIKeyIXLLCYMSDRBENR-UHFFFAOYSA-N
MW227.27 g/mol
LogP0.81
Rot. Bonds1

About 3,4,5a,10a-tetrahydrobenzo[b][1,6]naphthyridine-10-carboxamide

3,4,5a,10a-tetrahydrobenzo[b][1,6]naphthyridine-10-carboxamide (PubChem CID 123849895) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 3,4,5a,10a-tetrahydrobenzo[b][1,6]naphthyridine-10-carboxamide.

Molecular Properties

Compound Name3,4,5a,10a-tetrahydrobenzo[b][1,6]naphthyridine-10-carboxamide
PubChem CID123849895
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name3,4,5a,10a-tetrahydrobenzo[b][1,6]naphthyridine-10-carboxamide
SMILESNC(=O)C1=C2C=CC=CC2N=C2CCN=CC21
InChIInChI=1S/C13H13N3O/c14-13(17)12-8-3-1-2-4-10(8)16-11-5-6-15-7-9(11)12/h1-4,7,9-10H,5-6H2,(H2,14,17)
InChIKeyIXLLCYMSDRBENR-UHFFFAOYSA-N
XLogP0.81
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4,5a,10a-tetrahydrobenzo[b][1,6]naphthyridine-10-carboxamide?
The IUPAC name of 3,4,5a,10a-tetrahydrobenzo[b][1,6]naphthyridine-10-carboxamide (CID 123849895) is 3,4,5a,10a-tetrahydrobenzo[b][1,6]naphthyridine-10-carboxamide.
What is the SMILES notation for 3,4,5a,10a-tetrahydrobenzo[b][1,6]naphthyridine-10-carboxamide?
The canonical SMILES for 3,4,5a,10a-tetrahydrobenzo[b][1,6]naphthyridine-10-carboxamide is NC(=O)C1=C2C=CC=CC2N=C2CCN=CC21.
What is the InChIKey of 3,4,5a,10a-tetrahydrobenzo[b][1,6]naphthyridine-10-carboxamide?
The InChIKey is IXLLCYMSDRBENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c14-13(17)12-8-3-1-2-4-10(8)16-11-5-6-15-7-9(11)12/h1-4,7,9-10H,5-6H2,(H2,14,17).
What are the key properties of 3,4,5a,10a-tetrahydrobenzo[b][1,6]naphthyridine-10-carboxamide?
3,4,5a,10a-tetrahydrobenzo[b][1,6]naphthyridine-10-carboxamide has a molecular weight of 227.27 g/mol, XLogP of 0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5a,10a-tetrahydrobenzo[b][1,6]naphthyridine-10-carboxamide is sourced from PubChem (CID 123849895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).