3-(1-acetyl-4-ethoxypiperidin-4-yl)-5-chloro-1,7-dimethyl-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,6-naphthyridin-2-one

C25H35ClN4O4 — CID 170760532

IUPAC3-(1-acetyl-4-ethoxypiperidin-4-yl)-5-chloro-1,7-dimethyl-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,6-naphthyridin-2-one
SMILESCCOC1(c2cc3c(Cl)nc(C)c(OC[C@@H]4CCCN4C)c3n(C)c2=O)CCN(C(C)=O)CC1
InChIInChI=1S/C25H35ClN4O4/c1-6-34-25(9-12-30(13-10-25)17(3)31)20-14-19-21(29(5)24(20)32)22(16(2)27-23(19)26)33-15-18-8-7-11-28(18)4/h14,18H,6-13,15H2,1-5H3/t18-/m0/s1
InChIKeyLQNXYQBOPFRNRQ-SFHVURJKSA-N
MW491.03 g/mol
LogP3.24
Rot. Bonds6

About 3-(1-acetyl-4-ethoxypiperidin-4-yl)-5-chloro-1,7-dimethyl-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,6-naphthyridin-2-one

3-(1-acetyl-4-ethoxypiperidin-4-yl)-5-chloro-1,7-dimethyl-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,6-naphthyridin-2-one (PubChem CID 170760532) has the molecular formula C25H35ClN4O4 and a molecular weight of 491.03 g/mol. Its IUPAC name is 3-(1-acetyl-4-ethoxypiperidin-4-yl)-5-chloro-1,7-dimethyl-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name3-(1-acetyl-4-ethoxypiperidin-4-yl)-5-chloro-1,7-dimethyl-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,6-naphthyridin-2-one
PubChem CID170760532
Molecular FormulaC25H35ClN4O4
Molecular Weight491.03 g/mol
Exact Mass490.23
IUPAC Name3-(1-acetyl-4-ethoxypiperidin-4-yl)-5-chloro-1,7-dimethyl-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,6-naphthyridin-2-one
SMILESCCOC1(c2cc3c(Cl)nc(C)c(OC[C@@H]4CCCN4C)c3n(C)c2=O)CCN(C(C)=O)CC1
InChIInChI=1S/C25H35ClN4O4/c1-6-34-25(9-12-30(13-10-25)17(3)31)20-14-19-21(29(5)24(20)32)22(16(2)27-23(19)26)33-15-18-8-7-11-28(18)4/h14,18H,6-13,15H2,1-5H3/t18-/m0/s1
InChIKeyLQNXYQBOPFRNRQ-SFHVURJKSA-N
XLogP3.24
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.03
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-acetyl-4-ethoxypiperidin-4-yl)-5-chloro-1,7-dimethyl-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,6-naphthyridin-2-one?
The IUPAC name of 3-(1-acetyl-4-ethoxypiperidin-4-yl)-5-chloro-1,7-dimethyl-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,6-naphthyridin-2-one (CID 170760532) is 3-(1-acetyl-4-ethoxypiperidin-4-yl)-5-chloro-1,7-dimethyl-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,6-naphthyridin-2-one.
What is the SMILES notation for 3-(1-acetyl-4-ethoxypiperidin-4-yl)-5-chloro-1,7-dimethyl-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,6-naphthyridin-2-one?
The canonical SMILES for 3-(1-acetyl-4-ethoxypiperidin-4-yl)-5-chloro-1,7-dimethyl-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,6-naphthyridin-2-one is CCOC1(c2cc3c(Cl)nc(C)c(OC[C@@H]4CCCN4C)c3n(C)c2=O)CCN(C(C)=O)CC1.
What is the InChIKey of 3-(1-acetyl-4-ethoxypiperidin-4-yl)-5-chloro-1,7-dimethyl-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,6-naphthyridin-2-one?
The InChIKey is LQNXYQBOPFRNRQ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H35ClN4O4/c1-6-34-25(9-12-30(13-10-25)17(3)31)20-14-19-21(29(5)24(20)32)22(16(2)27-23(19)26)33-15-18-8-7-11-28(18)4/h14,18H,6-13,15H2,1-5H3/t18-/m0/s1.
What are the key properties of 3-(1-acetyl-4-ethoxypiperidin-4-yl)-5-chloro-1,7-dimethyl-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,6-naphthyridin-2-one?
3-(1-acetyl-4-ethoxypiperidin-4-yl)-5-chloro-1,7-dimethyl-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,6-naphthyridin-2-one has a molecular weight of 491.03 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-acetyl-4-ethoxypiperidin-4-yl)-5-chloro-1,7-dimethyl-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,6-naphthyridin-2-one is sourced from PubChem (CID 170760532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).