N-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl]-N-[2-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl]phenyl]methanesulfonamide;dihydrochloride

C33H42Cl2N4O5S — CID 90369258

IUPACN-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl]-N-[2-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl]phenyl]methanesulfonamide;dihydrochloride
SMILESCl.Cl.Cn1c(=O)ccc2cc(OCCCN(c3ccccc3CCN3CCC(OCc4cccnc4)CC3)S(C)(=O)=O)ccc21
InChIInChI=1S/C33H40N4O5S.2ClH/c1-35-31-12-11-30(23-28(31)10-13-33(35)38)41-22-6-18-37(43(2,39)40)32-9-4-3-8-27(32)14-19-36-20-15-29(16-21-36)42-25-26-7-5-17-34-24-26;;/h3-5,7-13,17,23-24,29H,6,14-16,18-22,25H2,1-2H3;2*1H
InChIKeyDSIRRJAYJHLARB-UHFFFAOYSA-N
MW677.70 g/mol
LogP5.24
Rot. Bonds13

About N-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl]-N-[2-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl]phenyl]methanesulfonamide;dihydrochloride

N-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl]-N-[2-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl]phenyl]methanesulfonamide;dihydrochloride (PubChem CID 90369258) has the molecular formula C33H42Cl2N4O5S and a molecular weight of 677.70 g/mol. Its IUPAC name is N-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl]-N-[2-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl]phenyl]methanesulfonamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl]-N-[2-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl]phenyl]methanesulfonamide;dihydrochloride
PubChem CID90369258
Molecular FormulaC33H42Cl2N4O5S
Molecular Weight677.70 g/mol
Exact Mass676.23
IUPAC NameN-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl]-N-[2-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl]phenyl]methanesulfonamide;dihydrochloride
SMILESCl.Cl.Cn1c(=O)ccc2cc(OCCCN(c3ccccc3CCN3CCC(OCc4cccnc4)CC3)S(C)(=O)=O)ccc21
InChIInChI=1S/C33H40N4O5S.2ClH/c1-35-31-12-11-30(23-28(31)10-13-33(35)38)41-22-6-18-37(43(2,39)40)32-9-4-3-8-27(32)14-19-36-20-15-29(16-21-36)42-25-26-7-5-17-34-24-26;;/h3-5,7-13,17,23-24,29H,6,14-16,18-22,25H2,1-2H3;2*1H
InChIKeyDSIRRJAYJHLARB-UHFFFAOYSA-N
XLogP5.24
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.70
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl]-N-[2-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl]phenyl]methanesulfonamide;dihydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

N-[5-(1-methyl-2-oxoquinolin-6-yl)oxypentyl]-N-[2-(2-pyridin-3-ylethyl)phenyl]methanesulfonamide
CID 90369298
1-methyl-6-[3-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl-(pyridin-4-ylmethyl)amino]propoxy]quinolin-2-one
CID 66959961
N-[5-(1-methyl-2-oxoquinolin-6-yl)oxypentyl]-N-[1-(2-pyridin-3-ylethyl)cyclohexyl]methanesulfonamide;hydrochloride
CID 90369240
N-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 90230068
1-methyl-6-[2-[2-pyridin-3-ylethyl(pyridin-3-ylmethyl)amino]ethoxy]quinolin-2-one;trihydrochloride
CID 66960064
1-methyl-6-[5-(2-pyridin-3-ylethylamino)pentoxy]quinolin-2-one;dihydrochloride
CID 66960568
1-methyl-6-[3-[2-pyridin-4-ylethyl(pyridin-3-ylmethyl)amino]propoxy]quinolin-2-one;trihydrochloride
CID 140651680
1-methyl-6-[5-[naphthalen-2-ylmethyl(2-pyridin-3-ylethyl)amino]pentoxy]quinolin-2-one
CID 90229730
1-methyl-6-[4-[pyridin-3-ylmethyl(pyridin-4-ylmethyl)amino]butoxy]quinolin-2-one
CID 66960537
1-methyl-6-[5-[2-pyridin-3-ylethyl(quinolin-4-ylmethyl)amino]pentoxy]quinolin-2-one
CID 140651697
1-methyl-6-[2-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]ethoxy]quinolin-2-one;trihydrochloride
CID 66960035
N-[5-(1-methyl-2-oxoquinolin-6-yl)oxypentyl]-N-(2-pyridin-3-ylethyl)pyridine-3-carboxamide
CID 90229570

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl]-N-[2-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl]phenyl]methanesulfonamide;dihydrochloride?
The IUPAC name of N-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl]-N-[2-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl]phenyl]methanesulfonamide;dihydrochloride (CID 90369258) is N-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl]-N-[2-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl]phenyl]methanesulfonamide;dihydrochloride.
What is the SMILES notation for N-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl]-N-[2-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl]phenyl]methanesulfonamide;dihydrochloride?
The canonical SMILES for N-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl]-N-[2-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl]phenyl]methanesulfonamide;dihydrochloride is Cl.Cl.Cn1c(=O)ccc2cc(OCCCN(c3ccccc3CCN3CCC(OCc4cccnc4)CC3)S(C)(=O)=O)ccc21.
What is the InChIKey of N-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl]-N-[2-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl]phenyl]methanesulfonamide;dihydrochloride?
The InChIKey is DSIRRJAYJHLARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O5S.2ClH/c1-35-31-12-11-30(23-28(31)10-13-33(35)38)41-22-6-18-37(43(2,39)40)32-9-4-3-8-27(32)14-19-36-20-15-29(16-21-36)42-25-26-7-5-17-34-24-26;;/h3-5,7-13,17,23-24,29H,6,14-16,18-22,25H2,1-2H3;2*1H.
What are the key properties of N-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl]-N-[2-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl]phenyl]methanesulfonamide;dihydrochloride?
N-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl]-N-[2-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl]phenyl]methanesulfonamide;dihydrochloride has a molecular weight of 677.70 g/mol, XLogP of 5.24, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl]-N-[2-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl]phenyl]methanesulfonamide;dihydrochloride is sourced from PubChem (CID 90369258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).