3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-methoxyphenyl]propanamide

C39H40ClN5O6S — CID 11787511

IUPAC3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-methoxyphenyl]propanamide
SMILESCOc1ccc(S(=O)(=O)N(CCNc2cc(C)nc3ccc(Cl)cc23)CCC(=O)Nc2ccc(C(=O)N3CCCc4ccccc43)cc2OC)cc1
InChIInChI=1S/C39H40ClN5O6S/c1-26-23-35(32-25-29(40)11-17-33(32)42-26)41-19-22-44(52(48,49)31-14-12-30(50-2)13-15-31)21-18-38(46)43-34-16-10-28(24-37(34)51-3)39(47)45-20-6-8-27-7-4-5-9-36(27)45/h4-5,7,9-17,23-25H,6,8,18-22H2,1-3H3,(H,41,42)(H,43,46)
InChIKeySKXFBVKNVQTABG-UHFFFAOYSA-N
MW742.30 g/mol
LogP6.94
Rot. Bonds13

About 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-methoxyphenyl]propanamide

3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-methoxyphenyl]propanamide (PubChem CID 11787511) has the molecular formula C39H40ClN5O6S and a molecular weight of 742.30 g/mol. Its IUPAC name is 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-methoxyphenyl]propanamide.

Molecular Properties

Compound Name3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-methoxyphenyl]propanamide
PubChem CID11787511
Molecular FormulaC39H40ClN5O6S
Molecular Weight742.30 g/mol
Exact Mass741.24
IUPAC Name3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-methoxyphenyl]propanamide
SMILESCOc1ccc(S(=O)(=O)N(CCNc2cc(C)nc3ccc(Cl)cc23)CCC(=O)Nc2ccc(C(=O)N3CCCc4ccccc43)cc2OC)cc1
InChIInChI=1S/C39H40ClN5O6S/c1-26-23-35(32-25-29(40)11-17-33(32)42-26)41-19-22-44(52(48,49)31-14-12-30(50-2)13-15-31)21-18-38(46)43-34-16-10-28(24-37(34)51-3)39(47)45-20-6-8-27-7-4-5-9-36(27)45/h4-5,7,9-17,23-25H,6,8,18-22H2,1-3H3,(H,41,42)(H,43,46)
InChIKeySKXFBVKNVQTABG-UHFFFAOYSA-N
XLogP6.94
TPSA130.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.30
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-methoxyphenyl]propanamide 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 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-methoxyphenyl]propanamide?
The IUPAC name of 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-methoxyphenyl]propanamide (CID 11787511) is 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-methoxyphenyl]propanamide.
What is the SMILES notation for 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-methoxyphenyl]propanamide?
The canonical SMILES for 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-methoxyphenyl]propanamide is COc1ccc(S(=O)(=O)N(CCNc2cc(C)nc3ccc(Cl)cc23)CCC(=O)Nc2ccc(C(=O)N3CCCc4ccccc43)cc2OC)cc1.
What is the InChIKey of 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-methoxyphenyl]propanamide?
The InChIKey is SKXFBVKNVQTABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40ClN5O6S/c1-26-23-35(32-25-29(40)11-17-33(32)42-26)41-19-22-44(52(48,49)31-14-12-30(50-2)13-15-31)21-18-38(46)43-34-16-10-28(24-37(34)51-3)39(47)45-20-6-8-27-7-4-5-9-36(27)45/h4-5,7,9-17,23-25H,6,8,18-22H2,1-3H3,(H,41,42)(H,43,46).
What are the key properties of 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-methoxyphenyl]propanamide?
3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-methoxyphenyl]propanamide has a molecular weight of 742.30 g/mol, XLogP of 6.94, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-methoxyphenyl]propanamide is sourced from PubChem (CID 11787511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).