1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,5-naphthyridin-3-yl]ethanone;methane

C28H28Cl2N4O2 — CID 157117379

IUPAC1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,5-naphthyridin-3-yl]ethanone;methane
SMILESC.CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1Nc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C27H24Cl2N4O2.CH4/c1-16(34)20-14-30-24-9-8-23(18-12-21(28)27(35)22(29)13-18)32-26(24)25(20)31-19-6-4-17(5-7-19)15-33-10-2-3-11-33;/h4-9,12-14,35H,2-3,10-11,15H2,1H3,(H,30,31);1H4
InChIKeyAHOITXJHNNUHQX-UHFFFAOYSA-N
MW523.46 g/mol
LogP7.49
Rot. Bonds6

About 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,5-naphthyridin-3-yl]ethanone;methane

1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,5-naphthyridin-3-yl]ethanone;methane (PubChem CID 157117379) has the molecular formula C28H28Cl2N4O2 and a molecular weight of 523.46 g/mol. Its IUPAC name is 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,5-naphthyridin-3-yl]ethanone;methane.

Molecular Properties

Compound Name1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,5-naphthyridin-3-yl]ethanone;methane
PubChem CID157117379
Molecular FormulaC28H28Cl2N4O2
Molecular Weight523.46 g/mol
Exact Mass522.16
IUPAC Name1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,5-naphthyridin-3-yl]ethanone;methane
SMILESC.CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1Nc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C27H24Cl2N4O2.CH4/c1-16(34)20-14-30-24-9-8-23(18-12-21(28)27(35)22(29)13-18)32-26(24)25(20)31-19-6-4-17(5-7-19)15-33-10-2-3-11-33;/h4-9,12-14,35H,2-3,10-11,15H2,1H3,(H,30,31);1H4
InChIKeyAHOITXJHNNUHQX-UHFFFAOYSA-N
XLogP7.49
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.46
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,5-naphthyridin-3-yl]ethanone;methane?
The IUPAC name of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,5-naphthyridin-3-yl]ethanone;methane (CID 157117379) is 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,5-naphthyridin-3-yl]ethanone;methane.
What is the SMILES notation for 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,5-naphthyridin-3-yl]ethanone;methane?
The canonical SMILES for 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,5-naphthyridin-3-yl]ethanone;methane is C.CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1Nc1ccc(CN2CCCC2)cc1.
What is the InChIKey of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,5-naphthyridin-3-yl]ethanone;methane?
The InChIKey is AHOITXJHNNUHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N4O2.CH4/c1-16(34)20-14-30-24-9-8-23(18-12-21(28)27(35)22(29)13-18)32-26(24)25(20)31-19-6-4-17(5-7-19)15-33-10-2-3-11-33;/h4-9,12-14,35H,2-3,10-11,15H2,1H3,(H,30,31);1H4.
What are the key properties of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,5-naphthyridin-3-yl]ethanone;methane?
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,5-naphthyridin-3-yl]ethanone;methane has a molecular weight of 523.46 g/mol, XLogP of 7.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,5-naphthyridin-3-yl]ethanone;methane is sourced from PubChem (CID 157117379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).