(4aS,8aR)-6-(5-chloro-2-oxo-1H-pyridine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C17H22ClN3O3 — CID 56902025

IUPAC(4aS,8aR)-6-(5-chloro-2-oxo-1H-pyridine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCN1C(=O)CC[C@H]2CN(C(=O)c3cc(Cl)c[nH]c3=O)CC[C@H]21
InChIInChI=1S/C17H22ClN3O3/c1-2-6-21-14-5-7-20(10-11(14)3-4-15(21)22)17(24)13-8-12(18)9-19-16(13)23/h8-9,11,14H,2-7,10H2,1H3,(H,19,23)/t11-,14+/m0/s1
InChIKeyTYFCZNQAYNIIOZ-SMDDNHRTSA-N
MW351.83 g/mol
LogP1.89
Rot. Bonds3

About (4aS,8aR)-6-(5-chloro-2-oxo-1H-pyridine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-6-(5-chloro-2-oxo-1H-pyridine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56902025) has the molecular formula C17H22ClN3O3 and a molecular weight of 351.83 g/mol. Its IUPAC name is (4aS,8aR)-6-(5-chloro-2-oxo-1H-pyridine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-(5-chloro-2-oxo-1H-pyridine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56902025
Molecular FormulaC17H22ClN3O3
Molecular Weight351.83 g/mol
Exact Mass351.13
IUPAC Name(4aS,8aR)-6-(5-chloro-2-oxo-1H-pyridine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCN1C(=O)CC[C@H]2CN(C(=O)c3cc(Cl)c[nH]c3=O)CC[C@H]21
InChIInChI=1S/C17H22ClN3O3/c1-2-6-21-14-5-7-20(10-11(14)3-4-15(21)22)17(24)13-8-12(18)9-19-16(13)23/h8-9,11,14H,2-7,10H2,1H3,(H,19,23)/t11-,14+/m0/s1
InChIKeyTYFCZNQAYNIIOZ-SMDDNHRTSA-N
XLogP1.89
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,8aR)-6-(5-chloro-2-oxo-1H-pyridine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-(5-chloro-2-oxo-1H-pyridine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-(5-chloro-2-oxo-1H-pyridine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56902025) is (4aS,8aR)-6-(5-chloro-2-oxo-1H-pyridine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-(5-chloro-2-oxo-1H-pyridine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-(5-chloro-2-oxo-1H-pyridine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CCCN1C(=O)CC[C@H]2CN(C(=O)c3cc(Cl)c[nH]c3=O)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-6-(5-chloro-2-oxo-1H-pyridine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is TYFCZNQAYNIIOZ-SMDDNHRTSA-N. The full InChI is InChI=1S/C17H22ClN3O3/c1-2-6-21-14-5-7-20(10-11(14)3-4-15(21)22)17(24)13-8-12(18)9-19-16(13)23/h8-9,11,14H,2-7,10H2,1H3,(H,19,23)/t11-,14+/m0/s1.
What are the key properties of (4aS,8aR)-6-(5-chloro-2-oxo-1H-pyridine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-(5-chloro-2-oxo-1H-pyridine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 351.83 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(5-chloro-2-oxo-1H-pyridine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56902025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).