N-(3-chloropropanoyl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxamide

C13H22ClN3O2 — CID 81200324

IUPACN-(3-chloropropanoyl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxamide
SMILESCN1CCCC2CN(C(=O)NC(=O)CCCl)CCC21
InChIInChI=1S/C13H22ClN3O2/c1-16-7-2-3-10-9-17(8-5-11(10)16)13(19)15-12(18)4-6-14/h10-11H,2-9H2,1H3,(H,15,18,19)
InChIKeyDFFISTYGCVFOFK-UHFFFAOYSA-N
MW287.79 g/mol
LogP1.27
Rot. Bonds2

About N-(3-chloropropanoyl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxamide

N-(3-chloropropanoyl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxamide (PubChem CID 81200324) has the molecular formula C13H22ClN3O2 and a molecular weight of 287.79 g/mol. Its IUPAC name is N-(3-chloropropanoyl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxamide.

Molecular Properties

Compound NameN-(3-chloropropanoyl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxamide
PubChem CID81200324
Molecular FormulaC13H22ClN3O2
Molecular Weight287.79 g/mol
Exact Mass287.14
IUPAC NameN-(3-chloropropanoyl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxamide
SMILESCN1CCCC2CN(C(=O)NC(=O)CCCl)CCC21
InChIInChI=1S/C13H22ClN3O2/c1-16-7-2-3-10-9-17(8-5-11(10)16)13(19)15-12(18)4-6-14/h10-11H,2-9H2,1H3,(H,15,18,19)
InChIKeyDFFISTYGCVFOFK-UHFFFAOYSA-N
XLogP1.27
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropanoyl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxamide?
The IUPAC name of N-(3-chloropropanoyl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxamide (CID 81200324) is N-(3-chloropropanoyl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxamide.
What is the SMILES notation for N-(3-chloropropanoyl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxamide?
The canonical SMILES for N-(3-chloropropanoyl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxamide is CN1CCCC2CN(C(=O)NC(=O)CCCl)CCC21.
What is the InChIKey of N-(3-chloropropanoyl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxamide?
The InChIKey is DFFISTYGCVFOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O2/c1-16-7-2-3-10-9-17(8-5-11(10)16)13(19)15-12(18)4-6-14/h10-11H,2-9H2,1H3,(H,15,18,19).
What are the key properties of N-(3-chloropropanoyl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxamide?
N-(3-chloropropanoyl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxamide has a molecular weight of 287.79 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropanoyl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxamide is sourced from PubChem (CID 81200324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).