3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-7-[3-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,6-naphthyridin-2-one

C27H29Cl2N5O4 — CID 146474693

IUPAC3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-7-[3-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,6-naphthyridin-2-one
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(-c4cn(CCN5CCOCC5)nc4C)cc3n(C)c2=O)c1Cl
InChIInChI=1S/C27H29Cl2N5O4/c1-16-19(15-34(31-16)6-5-33-7-9-38-10-8-33)20-12-21-17(14-30-20)11-18(27(35)32(21)2)24-25(28)22(36-3)13-23(37-4)26(24)29/h11-15H,5-10H2,1-4H3
InChIKeyNUGDJDLSIKZTRF-UHFFFAOYSA-N
MW558.47 g/mol
LogP4.43
Rot. Bonds7

About 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-7-[3-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,6-naphthyridin-2-one

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-7-[3-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,6-naphthyridin-2-one (PubChem CID 146474693) has the molecular formula C27H29Cl2N5O4 and a molecular weight of 558.47 g/mol. Its IUPAC name is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-7-[3-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-7-[3-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,6-naphthyridin-2-one
PubChem CID146474693
Molecular FormulaC27H29Cl2N5O4
Molecular Weight558.47 g/mol
Exact Mass557.16
IUPAC Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-7-[3-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,6-naphthyridin-2-one
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(-c4cn(CCN5CCOCC5)nc4C)cc3n(C)c2=O)c1Cl
InChIInChI=1S/C27H29Cl2N5O4/c1-16-19(15-34(31-16)6-5-33-7-9-38-10-8-33)20-12-21-17(14-30-20)11-18(27(35)32(21)2)24-25(28)22(36-3)13-23(37-4)26(24)29/h11-15H,5-10H2,1-4H3
InChIKeyNUGDJDLSIKZTRF-UHFFFAOYSA-N
XLogP4.43
TPSA83.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.47
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-7-[3-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,6-naphthyridin-2-one?
The IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-7-[3-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,6-naphthyridin-2-one (CID 146474693) is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-7-[3-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,6-naphthyridin-2-one.
What is the SMILES notation for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-7-[3-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,6-naphthyridin-2-one?
The canonical SMILES for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-7-[3-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,6-naphthyridin-2-one is COc1cc(OC)c(Cl)c(-c2cc3cnc(-c4cn(CCN5CCOCC5)nc4C)cc3n(C)c2=O)c1Cl.
What is the InChIKey of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-7-[3-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,6-naphthyridin-2-one?
The InChIKey is NUGDJDLSIKZTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N5O4/c1-16-19(15-34(31-16)6-5-33-7-9-38-10-8-33)20-12-21-17(14-30-20)11-18(27(35)32(21)2)24-25(28)22(36-3)13-23(37-4)26(24)29/h11-15H,5-10H2,1-4H3.
What are the key properties of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-7-[3-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,6-naphthyridin-2-one?
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-7-[3-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,6-naphthyridin-2-one has a molecular weight of 558.47 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-7-[3-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,6-naphthyridin-2-one is sourced from PubChem (CID 146474693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).