3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-7-[5-(1-hydroxyprop-2-enylamino)-2-methoxyphenyl]-1,6-naphthyridin-2-one

C28H27Cl2N3O5 — CID 123721623

IUPAC3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-7-[5-(1-hydroxyprop-2-enylamino)-2-methoxyphenyl]-1,6-naphthyridin-2-one
SMILESC=CC(O)Nc1ccc(OC)c(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c(=O)n3CC)c1
InChIInChI=1S/C28H27Cl2N3O5/c1-6-24(34)32-16-8-9-21(36-3)17(11-16)19-12-20-15(14-31-19)10-18(28(35)33(20)7-2)25-26(29)22(37-4)13-23(38-5)27(25)30/h6,8-14,24,32,34H,1,7H2,2-5H3
InChIKeyDPGBHXBCQNPDKE-UHFFFAOYSA-N
MW556.45 g/mol
LogP6.00
Rot. Bonds9

About 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-7-[5-(1-hydroxyprop-2-enylamino)-2-methoxyphenyl]-1,6-naphthyridin-2-one

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-7-[5-(1-hydroxyprop-2-enylamino)-2-methoxyphenyl]-1,6-naphthyridin-2-one (PubChem CID 123721623) has the molecular formula C28H27Cl2N3O5 and a molecular weight of 556.45 g/mol. Its IUPAC name is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-7-[5-(1-hydroxyprop-2-enylamino)-2-methoxyphenyl]-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-7-[5-(1-hydroxyprop-2-enylamino)-2-methoxyphenyl]-1,6-naphthyridin-2-one
PubChem CID123721623
Molecular FormulaC28H27Cl2N3O5
Molecular Weight556.45 g/mol
Exact Mass555.13
IUPAC Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-7-[5-(1-hydroxyprop-2-enylamino)-2-methoxyphenyl]-1,6-naphthyridin-2-one
SMILESC=CC(O)Nc1ccc(OC)c(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c(=O)n3CC)c1
InChIInChI=1S/C28H27Cl2N3O5/c1-6-24(34)32-16-8-9-21(36-3)17(11-16)19-12-20-15(14-31-19)10-18(28(35)33(20)7-2)25-26(29)22(37-4)13-23(38-5)27(25)30/h6,8-14,24,32,34H,1,7H2,2-5H3
InChIKeyDPGBHXBCQNPDKE-UHFFFAOYSA-N
XLogP6.00
TPSA94.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.45
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-7-(5-methyl-1H-pyrazol-4-yl)-1,6-naphthyridin-2-one
CID 146474745
N-[3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-propan-2-yl-1,6-naphthyridin-7-yl]-4-fluorophenyl]prop-2-enamide
CID 118232136
3-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-5-methylpyrazol-1-yl]propanenitrile
CID 146474683
2-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-3-methylpyrazol-1-yl]acetonitrile
CID 146474788
7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-propyl-1,6-naphthyridin-2-one
CID 142381060
7-[5-(but-2-ynylamino)-2-methoxy-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-1,6-naphthyridin-2-one
CID 151398825
7-(2,6-dichloro-3,5-dimethoxyphenyl)-9-ethyl-2-methyl-1H-imidazo[4,5-h][1,6]naphthyridin-8-one
CID 24898632
6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(2,3-dihydroxypropylamino)-8-[2-[5-(hydroxymethylamino)-2-pyridinyl]ethyl]pyrido[2,3-d]pyrimidin-7-one
CID 123326524
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
N-[6-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-3-pyridinyl]prop-2-enamide
CID 86294621
N-[2-[3-[2,6-dichloro-3-[4-[6-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-5-fluoro-2,3-dihydroindol-1-yl]-4-oxobut-2-enoxy]-5-methoxyphenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]phenyl]prop-2-enamide
CID 123243974
6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[[1-[(4-prop-2-enoylpiperazin-1-yl)methyl]cyclopropyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 118295681

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-7-[5-(1-hydroxyprop-2-enylamino)-2-methoxyphenyl]-1,6-naphthyridin-2-one?
The IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-7-[5-(1-hydroxyprop-2-enylamino)-2-methoxyphenyl]-1,6-naphthyridin-2-one (CID 123721623) is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-7-[5-(1-hydroxyprop-2-enylamino)-2-methoxyphenyl]-1,6-naphthyridin-2-one.
What is the SMILES notation for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-7-[5-(1-hydroxyprop-2-enylamino)-2-methoxyphenyl]-1,6-naphthyridin-2-one?
The canonical SMILES for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-7-[5-(1-hydroxyprop-2-enylamino)-2-methoxyphenyl]-1,6-naphthyridin-2-one is C=CC(O)Nc1ccc(OC)c(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c(=O)n3CC)c1.
What is the InChIKey of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-7-[5-(1-hydroxyprop-2-enylamino)-2-methoxyphenyl]-1,6-naphthyridin-2-one?
The InChIKey is DPGBHXBCQNPDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N3O5/c1-6-24(34)32-16-8-9-21(36-3)17(11-16)19-12-20-15(14-31-19)10-18(28(35)33(20)7-2)25-26(29)22(37-4)13-23(38-5)27(25)30/h6,8-14,24,32,34H,1,7H2,2-5H3.
What are the key properties of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-7-[5-(1-hydroxyprop-2-enylamino)-2-methoxyphenyl]-1,6-naphthyridin-2-one?
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-7-[5-(1-hydroxyprop-2-enylamino)-2-methoxyphenyl]-1,6-naphthyridin-2-one has a molecular weight of 556.45 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-7-[5-(1-hydroxyprop-2-enylamino)-2-methoxyphenyl]-1,6-naphthyridin-2-one is sourced from PubChem (CID 123721623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).