3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-[2-[ethyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-7-(methylamino)-1,6-naphthyridin-2-one

C29H37N5O4 — CID 163893934

IUPAC3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-[2-[ethyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-7-(methylamino)-1,6-naphthyridin-2-one
SMILESC=CC(=O)N1CC(N(CC)CCn2c(=O)c(-c3c(C)c(OC)cc(OC)c3C)cc3cnc(NC)cc32)C1
InChIInChI=1S/C29H37N5O4/c1-8-27(35)33-16-21(17-33)32(9-2)10-11-34-23-13-26(30-5)31-15-20(23)12-22(29(34)36)28-18(3)24(37-6)14-25(38-7)19(28)4/h8,12-15,21H,1,9-11,16-17H2,2-7H3,(H,30,31)
InChIKeyQDYRUKKTDAAPQY-UHFFFAOYSA-N
MW519.65 g/mol
LogP3.46
Rot. Bonds10

About 3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-[2-[ethyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-7-(methylamino)-1,6-naphthyridin-2-one

3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-[2-[ethyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-7-(methylamino)-1,6-naphthyridin-2-one (PubChem CID 163893934) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is 3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-[2-[ethyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-7-(methylamino)-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-[2-[ethyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-7-(methylamino)-1,6-naphthyridin-2-one
PubChem CID163893934
Molecular FormulaC29H37N5O4
Molecular Weight519.65 g/mol
Exact Mass519.28
IUPAC Name3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-[2-[ethyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-7-(methylamino)-1,6-naphthyridin-2-one
SMILESC=CC(=O)N1CC(N(CC)CCn2c(=O)c(-c3c(C)c(OC)cc(OC)c3C)cc3cnc(NC)cc32)C1
InChIInChI=1S/C29H37N5O4/c1-8-27(35)33-16-21(17-33)32(9-2)10-11-34-23-13-26(30-5)31-15-20(23)12-22(29(34)36)28-18(3)24(37-6)14-25(38-7)19(28)4/h8,12-15,21H,1,9-11,16-17H2,2-7H3,(H,30,31)
InChIKeyQDYRUKKTDAAPQY-UHFFFAOYSA-N
XLogP3.46
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 53.46
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-(3,5-dimethoxy-2,6-dimethylphenyl)-1-[2-[ethyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-7-(methylamino)-1,6-naphthyridin-2-one?
The IUPAC name of 3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-[2-[ethyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-7-(methylamino)-1,6-naphthyridin-2-one (CID 163893934) is 3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-[2-[ethyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-7-(methylamino)-1,6-naphthyridin-2-one.
What is the SMILES notation for 3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-[2-[ethyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-7-(methylamino)-1,6-naphthyridin-2-one?
The canonical SMILES for 3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-[2-[ethyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-7-(methylamino)-1,6-naphthyridin-2-one is C=CC(=O)N1CC(N(CC)CCn2c(=O)c(-c3c(C)c(OC)cc(OC)c3C)cc3cnc(NC)cc32)C1.
What is the InChIKey of 3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-[2-[ethyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-7-(methylamino)-1,6-naphthyridin-2-one?
The InChIKey is QDYRUKKTDAAPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-8-27(35)33-16-21(17-33)32(9-2)10-11-34-23-13-26(30-5)31-15-20(23)12-22(29(34)36)28-18(3)24(37-6)14-25(38-7)19(28)4/h8,12-15,21H,1,9-11,16-17H2,2-7H3,(H,30,31).
What are the key properties of 3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-[2-[ethyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-7-(methylamino)-1,6-naphthyridin-2-one?
3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-[2-[ethyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-7-(methylamino)-1,6-naphthyridin-2-one has a molecular weight of 519.65 g/mol, XLogP of 3.46, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-[2-[ethyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-7-(methylamino)-1,6-naphthyridin-2-one is sourced from PubChem (CID 163893934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).