N-[5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxy-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]but-2-ynamide

C35H31Cl2N5O5 — CID 155121860

IUPACN-[5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxy-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]but-2-ynamide
SMILESCC#CC(=O)Nc1cc(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c2nccn23)c(OC)cc1N1C2CCC1COC2
InChIInChI=1S/C35H31Cl2N5O5/c1-5-6-31(43)40-25-12-22(28(44-2)14-27(25)42-20-7-8-21(42)18-47-17-20)24-13-26-19(16-39-24)11-23(35-38-9-10-41(26)35)32-33(36)29(45-3)15-30(46-4)34(32)37/h9-16,20-21H,7-8,17-18H2,1-4H3,(H,40,43)
InChIKeyCVBWKDWMYSUXPL-UHFFFAOYSA-N
MW672.57 g/mol
LogP6.88
Rot. Bonds7

About N-[5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxy-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]but-2-ynamide

N-[5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxy-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]but-2-ynamide (PubChem CID 155121860) has the molecular formula C35H31Cl2N5O5 and a molecular weight of 672.57 g/mol. Its IUPAC name is N-[5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxy-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]but-2-ynamide.

Molecular Properties

Compound NameN-[5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxy-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]but-2-ynamide
PubChem CID155121860
Molecular FormulaC35H31Cl2N5O5
Molecular Weight672.57 g/mol
Exact Mass671.17
IUPAC NameN-[5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxy-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]but-2-ynamide
SMILESCC#CC(=O)Nc1cc(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c2nccn23)c(OC)cc1N1C2CCC1COC2
InChIInChI=1S/C35H31Cl2N5O5/c1-5-6-31(43)40-25-12-22(28(44-2)14-27(25)42-20-7-8-21(42)18-47-17-20)24-13-26-19(16-39-24)11-23(35-38-9-10-41(26)35)32-33(36)29(45-3)15-30(46-4)34(32)37/h9-16,20-21H,7-8,17-18H2,1-4H3,(H,40,43)
InChIKeyCVBWKDWMYSUXPL-UHFFFAOYSA-N
XLogP6.88
TPSA99.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.57
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxy-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]but-2-ynamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxy-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]but-2-ynamide?
The IUPAC name of N-[5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxy-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]but-2-ynamide (CID 155121860) is N-[5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxy-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]but-2-ynamide.
What is the SMILES notation for N-[5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxy-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]but-2-ynamide?
The canonical SMILES for N-[5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxy-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]but-2-ynamide is CC#CC(=O)Nc1cc(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c2nccn23)c(OC)cc1N1C2CCC1COC2.
What is the InChIKey of N-[5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxy-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]but-2-ynamide?
The InChIKey is CVBWKDWMYSUXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31Cl2N5O5/c1-5-6-31(43)40-25-12-22(28(44-2)14-27(25)42-20-7-8-21(42)18-47-17-20)24-13-26-19(16-39-24)11-23(35-38-9-10-41(26)35)32-33(36)29(45-3)15-30(46-4)34(32)37/h9-16,20-21H,7-8,17-18H2,1-4H3,(H,40,43).
What are the key properties of N-[5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxy-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]but-2-ynamide?
N-[5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxy-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]but-2-ynamide has a molecular weight of 672.57 g/mol, XLogP of 6.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxy-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]but-2-ynamide is sourced from PubChem (CID 155121860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).