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

C34H34Cl2N4O5 — CID 151398825

About 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

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 (PubChem CID 151398825) has the molecular formula C34H34Cl2N4O5 and a molecular weight of 649.58 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 151398825
• Molecular Formula: C34H34Cl2N4O5
• Molecular Weight: 649.58 g/mol
• Exact Mass: 648.19
• IUPAC Name: 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
• SMILES: CC#CCNc1cc(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c(=O)n3CC)c(OC)cc1N1C[C@@H]2C[C@H]1CO2
• InChI: InChI=1S/C34H34Cl2N4O5/c1-6-8-9-37-25-12-22(28(42-3)14-27(25)40-17-21-11-20(40)18-45-21)24-13-26-19(16-38-24)10-23(34(41)39(26)7-2)31-32(35)29(43-4)15-30(44-5)33(31)36/h10,12-16,20-21,37H,7,9,11,17-18H2,1-5H3/t20-,21-/m0/s1
• InChIKey: YERBTASLLNSTCA-SFTDATJTSA-N
• XLogP: 6.50
• TPSA: 87.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.58
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC#CCNc1cc(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c(=O)n3CC)c(OC)cc1N1C[C@@H]2C[C@H]1CO2.

What is the InChIKey of 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?

The InChIKey is YERBTASLLNSTCA-SFTDATJTSA-N. The full InChI is InChI=1S/C34H34Cl2N4O5/c1-6-8-9-37-25-12-22(28(42-3)14-27(25)40-17-21-11-20(40)18-45-21)24-13-26-19(16-38-24)10-23(34(41)39(26)7-2)31-32(35)29(43-4)15-30(44-5)33(31)36/h10,12-16,20-21,37H,7,9,11,17-18H2,1-5H3/t20-,21-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 649.58 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 151398825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).