N-(2-chloro-3-pyridinyl)-N-hexylbenzamide;5-hexylbenzo[c][1,5]naphthyridin-6-one

C36H41ClN4O2 — CID 157420900

IUPACN-(2-chloro-3-pyridinyl)-N-hexylbenzamide;5-hexylbenzo[c][1,5]naphthyridin-6-one
SMILESCCCCCCN(C(=O)c1ccccc1)c1cccnc1Cl.CCCCCCn1c(=O)c2ccccc2c2ncccc21
InChIInChI=1S/C18H21ClN2O.C18H20N2O/c1-2-3-4-8-14-21(16-12-9-13-20-17(16)19)18(22)15-10-6-5-7-11-15;1-2-3-4-7-13-20-16-11-8-12-19-17(16)14-9-5-6-10-15(14)18(20)21/h5-7,9-13H,2-4,8,14H2,1H3;5-6,8-12H,2-4,7,13H2,1H3
InChIKeyBPJVIZDITGFJND-UHFFFAOYSA-N
MW597.20 g/mol
LogP9.09
Rot. Bonds12

About N-(2-chloro-3-pyridinyl)-N-hexylbenzamide;5-hexylbenzo[c][1,5]naphthyridin-6-one

N-(2-chloro-3-pyridinyl)-N-hexylbenzamide;5-hexylbenzo[c][1,5]naphthyridin-6-one (PubChem CID 157420900) has the molecular formula C36H41ClN4O2 and a molecular weight of 597.20 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-N-hexylbenzamide;5-hexylbenzo[c][1,5]naphthyridin-6-one.

Molecular Properties

Compound NameN-(2-chloro-3-pyridinyl)-N-hexylbenzamide;5-hexylbenzo[c][1,5]naphthyridin-6-one
PubChem CID157420900
Molecular FormulaC36H41ClN4O2
Molecular Weight597.20 g/mol
Exact Mass596.29
IUPAC NameN-(2-chloro-3-pyridinyl)-N-hexylbenzamide;5-hexylbenzo[c][1,5]naphthyridin-6-one
SMILESCCCCCCN(C(=O)c1ccccc1)c1cccnc1Cl.CCCCCCn1c(=O)c2ccccc2c2ncccc21
InChIInChI=1S/C18H21ClN2O.C18H20N2O/c1-2-3-4-8-14-21(16-12-9-13-20-17(16)19)18(22)15-10-6-5-7-11-15;1-2-3-4-7-13-20-16-11-8-12-19-17(16)14-9-5-6-10-15(14)18(20)21/h5-7,9-13H,2-4,8,14H2,1H3;5-6,8-12H,2-4,7,13H2,1H3
InChIKeyBPJVIZDITGFJND-UHFFFAOYSA-N
XLogP9.09
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.20
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-pyridinyl)-N-hexylbenzamide;5-hexylbenzo[c][1,5]naphthyridin-6-one?
The IUPAC name of N-(2-chloro-3-pyridinyl)-N-hexylbenzamide;5-hexylbenzo[c][1,5]naphthyridin-6-one (CID 157420900) is N-(2-chloro-3-pyridinyl)-N-hexylbenzamide;5-hexylbenzo[c][1,5]naphthyridin-6-one.
What is the SMILES notation for N-(2-chloro-3-pyridinyl)-N-hexylbenzamide;5-hexylbenzo[c][1,5]naphthyridin-6-one?
The canonical SMILES for N-(2-chloro-3-pyridinyl)-N-hexylbenzamide;5-hexylbenzo[c][1,5]naphthyridin-6-one is CCCCCCN(C(=O)c1ccccc1)c1cccnc1Cl.CCCCCCn1c(=O)c2ccccc2c2ncccc21.
What is the InChIKey of N-(2-chloro-3-pyridinyl)-N-hexylbenzamide;5-hexylbenzo[c][1,5]naphthyridin-6-one?
The InChIKey is BPJVIZDITGFJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O.C18H20N2O/c1-2-3-4-8-14-21(16-12-9-13-20-17(16)19)18(22)15-10-6-5-7-11-15;1-2-3-4-7-13-20-16-11-8-12-19-17(16)14-9-5-6-10-15(14)18(20)21/h5-7,9-13H,2-4,8,14H2,1H3;5-6,8-12H,2-4,7,13H2,1H3.
What are the key properties of N-(2-chloro-3-pyridinyl)-N-hexylbenzamide;5-hexylbenzo[c][1,5]naphthyridin-6-one?
N-(2-chloro-3-pyridinyl)-N-hexylbenzamide;5-hexylbenzo[c][1,5]naphthyridin-6-one has a molecular weight of 597.20 g/mol, XLogP of 9.09, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-pyridinyl)-N-hexylbenzamide;5-hexylbenzo[c][1,5]naphthyridin-6-one is sourced from PubChem (CID 157420900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).