7-amino-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]-1,6-naphthyridin-2-one

C26H29Cl2N5O4 — CID 118299106

IUPAC7-amino-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]-1,6-naphthyridin-2-one
SMILESC=CC(=O)N1CCN(CCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(N)cc32)CC1
InChIInChI=1S/C26H29Cl2N5O4/c1-4-22(34)32-10-8-31(9-11-32)6-5-7-33-18-13-21(29)30-15-16(18)12-17(26(33)35)23-24(27)19(36-2)14-20(37-3)25(23)28/h4,12-15H,1,5-11H2,2-3H3,(H2,29,30)
InChIKeyAGDQTRSAMIIWTQ-UHFFFAOYSA-N
MW546.46 g/mol
LogP3.69
Rot. Bonds8

About 7-amino-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]-1,6-naphthyridin-2-one

7-amino-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]-1,6-naphthyridin-2-one (PubChem CID 118299106) has the molecular formula C26H29Cl2N5O4 and a molecular weight of 546.46 g/mol. Its IUPAC name is 7-amino-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name7-amino-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]-1,6-naphthyridin-2-one
PubChem CID118299106
Molecular FormulaC26H29Cl2N5O4
Molecular Weight546.46 g/mol
Exact Mass545.16
IUPAC Name7-amino-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]-1,6-naphthyridin-2-one
SMILESC=CC(=O)N1CCN(CCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(N)cc32)CC1
InChIInChI=1S/C26H29Cl2N5O4/c1-4-22(34)32-10-8-31(9-11-32)6-5-7-33-18-13-21(29)30-15-16(18)12-17(26(33)35)23-24(27)19(36-2)14-20(37-3)25(23)28/h4,12-15H,1,5-11H2,2-3H3,(H2,29,30)
InChIKeyAGDQTRSAMIIWTQ-UHFFFAOYSA-N
XLogP3.69
TPSA102.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.46
LogP ≤ 53.69
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 7-amino-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]-1,6-naphthyridin-2-one?
The IUPAC name of 7-amino-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]-1,6-naphthyridin-2-one (CID 118299106) is 7-amino-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]-1,6-naphthyridin-2-one.
What is the SMILES notation for 7-amino-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]-1,6-naphthyridin-2-one?
The canonical SMILES for 7-amino-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]-1,6-naphthyridin-2-one is C=CC(=O)N1CCN(CCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(N)cc32)CC1.
What is the InChIKey of 7-amino-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]-1,6-naphthyridin-2-one?
The InChIKey is AGDQTRSAMIIWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N5O4/c1-4-22(34)32-10-8-31(9-11-32)6-5-7-33-18-13-21(29)30-15-16(18)12-17(26(33)35)23-24(27)19(36-2)14-20(37-3)25(23)28/h4,12-15H,1,5-11H2,2-3H3,(H2,29,30).
What are the key properties of 7-amino-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]-1,6-naphthyridin-2-one?
7-amino-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]-1,6-naphthyridin-2-one has a molecular weight of 546.46 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]-1,6-naphthyridin-2-one is sourced from PubChem (CID 118299106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).