N-tert-butyl-2-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-[[(1R)-1-hydroxyprop-2-enyl]amino]-1-(2-methoxyethyl)pyrazol-5-yl]-1-oxo-2,6-naphthyridin-2-yl]acetamide

C31H36Cl2N6O6 — CID 139456453

IUPACN-tert-butyl-2-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-[[(1R)-1-hydroxyprop-2-enyl]amino]-1-(2-methoxyethyl)pyrazol-5-yl]-1-oxo-2,6-naphthyridin-2-yl]acetamide
SMILESC=C[C@@H](O)Nc1cnn(CCOC)c1-c1cc2c(=O)n(CC(=O)NC(C)(C)C)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
InChIInChI=1S/C31H36Cl2N6O6/c1-8-24(40)36-20-15-35-39(9-10-43-5)29(20)19-12-18-17(14-34-19)11-21(38(30(18)42)16-25(41)37-31(2,3)4)26-27(32)22(44-6)13-23(45-7)28(26)33/h8,11-15,24,36,40H,1,9-10,16H2,2-7H3,(H,37,41)/t24-/m1/s1
InChIKeySEQGQNLKHHBFPU-XMMPIXPASA-N
MW659.57 g/mol
LogP4.73
Rot. Bonds12

About N-tert-butyl-2-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-[[(1R)-1-hydroxyprop-2-enyl]amino]-1-(2-methoxyethyl)pyrazol-5-yl]-1-oxo-2,6-naphthyridin-2-yl]acetamide

N-tert-butyl-2-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-[[(1R)-1-hydroxyprop-2-enyl]amino]-1-(2-methoxyethyl)pyrazol-5-yl]-1-oxo-2,6-naphthyridin-2-yl]acetamide (PubChem CID 139456453) has the molecular formula C31H36Cl2N6O6 and a molecular weight of 659.57 g/mol. Its IUPAC name is N-tert-butyl-2-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-[[(1R)-1-hydroxyprop-2-enyl]amino]-1-(2-methoxyethyl)pyrazol-5-yl]-1-oxo-2,6-naphthyridin-2-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-[[(1R)-1-hydroxyprop-2-enyl]amino]-1-(2-methoxyethyl)pyrazol-5-yl]-1-oxo-2,6-naphthyridin-2-yl]acetamide
PubChem CID139456453
Molecular FormulaC31H36Cl2N6O6
Molecular Weight659.57 g/mol
Exact Mass658.21
IUPAC NameN-tert-butyl-2-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-[[(1R)-1-hydroxyprop-2-enyl]amino]-1-(2-methoxyethyl)pyrazol-5-yl]-1-oxo-2,6-naphthyridin-2-yl]acetamide
SMILESC=C[C@@H](O)Nc1cnn(CCOC)c1-c1cc2c(=O)n(CC(=O)NC(C)(C)C)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
InChIInChI=1S/C31H36Cl2N6O6/c1-8-24(40)36-20-15-35-39(9-10-43-5)29(20)19-12-18-17(14-34-19)11-21(38(30(18)42)16-25(41)37-31(2,3)4)26-27(32)22(44-6)13-23(45-7)28(26)33/h8,11-15,24,36,40H,1,9-10,16H2,2-7H3,(H,37,41)/t24-/m1/s1
InChIKeySEQGQNLKHHBFPU-XMMPIXPASA-N
XLogP4.73
TPSA141.76 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.57
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-tert-butyl-2-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-[[(1R)-1-hydroxyprop-2-enyl]amino]-1-(2-methoxyethyl)pyrazol-5-yl]-1-oxo-2,6-naphthyridin-2-yl]acetamide 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-tert-butyl-2-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-[[(1R)-1-hydroxyprop-2-enyl]amino]-1-(2-methoxyethyl)pyrazol-5-yl]-1-oxo-2,6-naphthyridin-2-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-[[(1R)-1-hydroxyprop-2-enyl]amino]-1-(2-methoxyethyl)pyrazol-5-yl]-1-oxo-2,6-naphthyridin-2-yl]acetamide (CID 139456453) is N-tert-butyl-2-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-[[(1R)-1-hydroxyprop-2-enyl]amino]-1-(2-methoxyethyl)pyrazol-5-yl]-1-oxo-2,6-naphthyridin-2-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-[[(1R)-1-hydroxyprop-2-enyl]amino]-1-(2-methoxyethyl)pyrazol-5-yl]-1-oxo-2,6-naphthyridin-2-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-[[(1R)-1-hydroxyprop-2-enyl]amino]-1-(2-methoxyethyl)pyrazol-5-yl]-1-oxo-2,6-naphthyridin-2-yl]acetamide is C=C[C@@H](O)Nc1cnn(CCOC)c1-c1cc2c(=O)n(CC(=O)NC(C)(C)C)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.
What is the InChIKey of N-tert-butyl-2-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-[[(1R)-1-hydroxyprop-2-enyl]amino]-1-(2-methoxyethyl)pyrazol-5-yl]-1-oxo-2,6-naphthyridin-2-yl]acetamide?
The InChIKey is SEQGQNLKHHBFPU-XMMPIXPASA-N. The full InChI is InChI=1S/C31H36Cl2N6O6/c1-8-24(40)36-20-15-35-39(9-10-43-5)29(20)19-12-18-17(14-34-19)11-21(38(30(18)42)16-25(41)37-31(2,3)4)26-27(32)22(44-6)13-23(45-7)28(26)33/h8,11-15,24,36,40H,1,9-10,16H2,2-7H3,(H,37,41)/t24-/m1/s1.
What are the key properties of N-tert-butyl-2-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-[[(1R)-1-hydroxyprop-2-enyl]amino]-1-(2-methoxyethyl)pyrazol-5-yl]-1-oxo-2,6-naphthyridin-2-yl]acetamide?
N-tert-butyl-2-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-[[(1R)-1-hydroxyprop-2-enyl]amino]-1-(2-methoxyethyl)pyrazol-5-yl]-1-oxo-2,6-naphthyridin-2-yl]acetamide has a molecular weight of 659.57 g/mol, XLogP of 4.73, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-[[(1R)-1-hydroxyprop-2-enyl]amino]-1-(2-methoxyethyl)pyrazol-5-yl]-1-oxo-2,6-naphthyridin-2-yl]acetamide is sourced from PubChem (CID 139456453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).