6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride

C23H27ClN6O3S — CID 44526878

IUPAC6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride
SMILESCOc1ccc2nccc(N3CCC(SCCNCc4ccc5c(n4)NC(=O)CO5)C3)c2n1.Cl
InChIInChI=1S/C23H26N6O3S.ClH/c1-31-21-5-3-17-22(28-21)18(6-8-25-17)29-10-7-16(13-29)33-11-9-24-12-15-2-4-19-23(26-15)27-20(30)14-32-19;/h2-6,8,16,24H,7,9-14H2,1H3,(H,26,27,30);1H
InChIKeyGJWXLPPXGKXVRH-UHFFFAOYSA-N
MW503.03 g/mol
LogP2.89
Rot. Bonds8

About 6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride

6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride (PubChem CID 44526878) has the molecular formula C23H27ClN6O3S and a molecular weight of 503.03 g/mol. Its IUPAC name is 6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride.

Molecular Properties

Compound Name6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride
PubChem CID44526878
Molecular FormulaC23H27ClN6O3S
Molecular Weight503.03 g/mol
Exact Mass502.16
IUPAC Name6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride
SMILESCOc1ccc2nccc(N3CCC(SCCNCc4ccc5c(n4)NC(=O)CO5)C3)c2n1.Cl
InChIInChI=1S/C23H26N6O3S.ClH/c1-31-21-5-3-17-22(28-21)18(6-8-25-17)29-10-7-16(13-29)33-11-9-24-12-15-2-4-19-23(26-15)27-20(30)14-32-19;/h2-6,8,16,24H,7,9-14H2,1H3,(H,26,27,30);1H
InChIKeyGJWXLPPXGKXVRH-UHFFFAOYSA-N
XLogP2.89
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.03
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride?
The IUPAC name of 6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride (CID 44526878) is 6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride.
What is the SMILES notation for 6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride?
The canonical SMILES for 6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride is COc1ccc2nccc(N3CCC(SCCNCc4ccc5c(n4)NC(=O)CO5)C3)c2n1.Cl.
What is the InChIKey of 6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride?
The InChIKey is GJWXLPPXGKXVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S.ClH/c1-31-21-5-3-17-22(28-21)18(6-8-25-17)29-10-7-16(13-29)33-11-9-24-12-15-2-4-19-23(26-15)27-20(30)14-32-19;/h2-6,8,16,24H,7,9-14H2,1H3,(H,26,27,30);1H.
What are the key properties of 6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride?
6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride has a molecular weight of 503.03 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride is sourced from PubChem (CID 44526878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).