5-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methoxyethylamino)-2,6-naphthyridin-3-yl]pent-1-en-3-one

C24H25Cl2N3O4 — CID 158274351

IUPAC5-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methoxyethylamino)-2,6-naphthyridin-3-yl]pent-1-en-3-one
SMILESC=CC(=O)CCc1cc2c(NCCOC)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
InChIInChI=1S/C24H25Cl2N3O4/c1-5-16(30)7-6-15-11-17-14(13-28-15)10-18(29-24(17)27-8-9-31-2)21-22(25)19(32-3)12-20(33-4)23(21)26/h5,10-13H,1,6-9H2,2-4H3,(H,27,29)
InChIKeyZCYXYUHZUKBGPQ-UHFFFAOYSA-N
MW490.39 g/mol
LogP5.37
Rot. Bonds11

About 5-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methoxyethylamino)-2,6-naphthyridin-3-yl]pent-1-en-3-one

5-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methoxyethylamino)-2,6-naphthyridin-3-yl]pent-1-en-3-one (PubChem CID 158274351) has the molecular formula C24H25Cl2N3O4 and a molecular weight of 490.39 g/mol. Its IUPAC name is 5-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methoxyethylamino)-2,6-naphthyridin-3-yl]pent-1-en-3-one.

Molecular Properties

Compound Name5-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methoxyethylamino)-2,6-naphthyridin-3-yl]pent-1-en-3-one
PubChem CID158274351
Molecular FormulaC24H25Cl2N3O4
Molecular Weight490.39 g/mol
Exact Mass489.12
IUPAC Name5-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methoxyethylamino)-2,6-naphthyridin-3-yl]pent-1-en-3-one
SMILESC=CC(=O)CCc1cc2c(NCCOC)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
InChIInChI=1S/C24H25Cl2N3O4/c1-5-16(30)7-6-15-11-17-14(13-28-15)10-18(29-24(17)27-8-9-31-2)21-22(25)19(32-3)12-20(33-4)23(21)26/h5,10-13H,1,6-9H2,2-4H3,(H,27,29)
InChIKeyZCYXYUHZUKBGPQ-UHFFFAOYSA-N
XLogP5.37
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.39
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methoxyethylamino)-2,6-naphthyridin-3-yl]pent-1-en-3-one?
The IUPAC name of 5-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methoxyethylamino)-2,6-naphthyridin-3-yl]pent-1-en-3-one (CID 158274351) is 5-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methoxyethylamino)-2,6-naphthyridin-3-yl]pent-1-en-3-one.
What is the SMILES notation for 5-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methoxyethylamino)-2,6-naphthyridin-3-yl]pent-1-en-3-one?
The canonical SMILES for 5-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methoxyethylamino)-2,6-naphthyridin-3-yl]pent-1-en-3-one is C=CC(=O)CCc1cc2c(NCCOC)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.
What is the InChIKey of 5-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methoxyethylamino)-2,6-naphthyridin-3-yl]pent-1-en-3-one?
The InChIKey is ZCYXYUHZUKBGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N3O4/c1-5-16(30)7-6-15-11-17-14(13-28-15)10-18(29-24(17)27-8-9-31-2)21-22(25)19(32-3)12-20(33-4)23(21)26/h5,10-13H,1,6-9H2,2-4H3,(H,27,29).
What are the key properties of 5-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methoxyethylamino)-2,6-naphthyridin-3-yl]pent-1-en-3-one?
5-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methoxyethylamino)-2,6-naphthyridin-3-yl]pent-1-en-3-one has a molecular weight of 490.39 g/mol, XLogP of 5.37, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methoxyethylamino)-2,6-naphthyridin-3-yl]pent-1-en-3-one is sourced from PubChem (CID 158274351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).