3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(ethylamino)-1-[2-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-1,6-naphthyridin-2-one

C27H31Cl2N5O4 — CID 118296045

IUPAC3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(ethylamino)-1-[2-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-1,6-naphthyridin-2-one
SMILESC=CC(=O)N1CC(N(C)CCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NCC)cc32)C1
InChIInChI=1S/C27H31Cl2N5O4/c1-6-23(35)33-14-17(15-33)32(3)8-9-34-19-11-22(30-7-2)31-13-16(19)10-18(27(34)36)24-25(28)20(37-4)12-21(38-5)26(24)29/h6,10-13,17H,1,7-9,14-15H2,2-5H3,(H,30,31)
InChIKeyOXEWMIKLLRBYBD-UHFFFAOYSA-N
MW560.48 g/mol
LogP4.15
Rot. Bonds10

About 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(ethylamino)-1-[2-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-1,6-naphthyridin-2-one

3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(ethylamino)-1-[2-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-1,6-naphthyridin-2-one (PubChem CID 118296045) has the molecular formula C27H31Cl2N5O4 and a molecular weight of 560.48 g/mol. Its IUPAC name is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(ethylamino)-1-[2-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(ethylamino)-1-[2-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-1,6-naphthyridin-2-one
PubChem CID118296045
Molecular FormulaC27H31Cl2N5O4
Molecular Weight560.48 g/mol
Exact Mass559.18
IUPAC Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(ethylamino)-1-[2-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-1,6-naphthyridin-2-one
SMILESC=CC(=O)N1CC(N(C)CCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NCC)cc32)C1
InChIInChI=1S/C27H31Cl2N5O4/c1-6-23(35)33-14-17(15-33)32(3)8-9-34-19-11-22(30-7-2)31-13-16(19)10-18(27(34)36)24-25(28)20(37-4)12-21(38-5)26(24)29/h6,10-13,17H,1,7-9,14-15H2,2-5H3,(H,30,31)
InChIKeyOXEWMIKLLRBYBD-UHFFFAOYSA-N
XLogP4.15
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.48
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(ethylamino)-1-[2-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-1,6-naphthyridin-2-one?
The IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(ethylamino)-1-[2-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-1,6-naphthyridin-2-one (CID 118296045) is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(ethylamino)-1-[2-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-1,6-naphthyridin-2-one.
What is the SMILES notation for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(ethylamino)-1-[2-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-1,6-naphthyridin-2-one?
The canonical SMILES for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(ethylamino)-1-[2-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-1,6-naphthyridin-2-one is C=CC(=O)N1CC(N(C)CCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NCC)cc32)C1.
What is the InChIKey of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(ethylamino)-1-[2-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-1,6-naphthyridin-2-one?
The InChIKey is OXEWMIKLLRBYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N5O4/c1-6-23(35)33-14-17(15-33)32(3)8-9-34-19-11-22(30-7-2)31-13-16(19)10-18(27(34)36)24-25(28)20(37-4)12-21(38-5)26(24)29/h6,10-13,17H,1,7-9,14-15H2,2-5H3,(H,30,31).
What are the key properties of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(ethylamino)-1-[2-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-1,6-naphthyridin-2-one?
3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(ethylamino)-1-[2-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-1,6-naphthyridin-2-one has a molecular weight of 560.48 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(ethylamino)-1-[2-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-1,6-naphthyridin-2-one is sourced from PubChem (CID 118296045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).