2-[1-(3,6,7-trimethoxyquinolin-4-yl)piperidin-4-yl]ethyl sulfamate

C19H27N3O6S — CID 175341820

IUPAC2-[1-(3,6,7-trimethoxyquinolin-4-yl)piperidin-4-yl]ethyl sulfamate
SMILESCOc1cc2ncc(OC)c(N3CCC(CCOS(N)(=O)=O)CC3)c2cc1OC
InChIInChI=1S/C19H27N3O6S/c1-25-16-10-14-15(11-17(16)26-2)21-12-18(27-3)19(14)22-7-4-13(5-8-22)6-9-28-29(20,23)24/h10-13H,4-9H2,1-3H3,(H2,20,23,24)
InChIKeyZQSRQEPRKBYSMP-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.09
Rot. Bonds8

About 2-[1-(3,6,7-trimethoxyquinolin-4-yl)piperidin-4-yl]ethyl sulfamate

2-[1-(3,6,7-trimethoxyquinolin-4-yl)piperidin-4-yl]ethyl sulfamate (PubChem CID 175341820) has the molecular formula C19H27N3O6S and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-[1-(3,6,7-trimethoxyquinolin-4-yl)piperidin-4-yl]ethyl sulfamate.

Molecular Properties

Compound Name2-[1-(3,6,7-trimethoxyquinolin-4-yl)piperidin-4-yl]ethyl sulfamate
PubChem CID175341820
Molecular FormulaC19H27N3O6S
Molecular Weight425.51 g/mol
Exact Mass425.16
IUPAC Name2-[1-(3,6,7-trimethoxyquinolin-4-yl)piperidin-4-yl]ethyl sulfamate
SMILESCOc1cc2ncc(OC)c(N3CCC(CCOS(N)(=O)=O)CC3)c2cc1OC
InChIInChI=1S/C19H27N3O6S/c1-25-16-10-14-15(11-17(16)26-2)21-12-18(27-3)19(14)22-7-4-13(5-8-22)6-9-28-29(20,23)24/h10-13H,4-9H2,1-3H3,(H2,20,23,24)
InChIKeyZQSRQEPRKBYSMP-UHFFFAOYSA-N
XLogP2.09
TPSA113.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-(3-fluoro-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl sulfamate
CID 175341918
2-[1-(2-cyclopropyloxy-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl sulfamate
CID 175385661
2-[1-(3-cyano-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl dihydrogen phosphite
CID 167505895
2-[1-[6,7-dimethoxy-2-oxo-1-(2-piperidin-4-ylethyl)quinolin-4-yl]piperidin-4-yl]ethyl sulfamate
CID 175341954
disodium;6,7-dimethoxy-4-[4-(phosphonatomethyl)azepan-1-yl]quinoline-3-carbonitrile
CID 163399385
6,7-dimethoxy-4-[4-[methyl(sulfamoyl)amino]piperidin-1-yl]quinazoline
CID 167049154
2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-dimethoxyphosphane;ethane
CID 154673008
[7-methoxy-4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]quinazolin-6-yl] dihydrogen phosphate
CID 155125330
2-[1-[(6,7-dimethoxyquinazolin-4-yl)methyl]piperidin-4-yl]ethyl carbamate
CID 175196931
2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylsulfamoylcarbamic acid
CID 155125453
2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid;ethane
CID 157041419
2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethoxy-phenylphosphinic acid
CID 175033782

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,6,7-trimethoxyquinolin-4-yl)piperidin-4-yl]ethyl sulfamate?
The IUPAC name of 2-[1-(3,6,7-trimethoxyquinolin-4-yl)piperidin-4-yl]ethyl sulfamate (CID 175341820) is 2-[1-(3,6,7-trimethoxyquinolin-4-yl)piperidin-4-yl]ethyl sulfamate.
What is the SMILES notation for 2-[1-(3,6,7-trimethoxyquinolin-4-yl)piperidin-4-yl]ethyl sulfamate?
The canonical SMILES for 2-[1-(3,6,7-trimethoxyquinolin-4-yl)piperidin-4-yl]ethyl sulfamate is COc1cc2ncc(OC)c(N3CCC(CCOS(N)(=O)=O)CC3)c2cc1OC.
What is the InChIKey of 2-[1-(3,6,7-trimethoxyquinolin-4-yl)piperidin-4-yl]ethyl sulfamate?
The InChIKey is ZQSRQEPRKBYSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O6S/c1-25-16-10-14-15(11-17(16)26-2)21-12-18(27-3)19(14)22-7-4-13(5-8-22)6-9-28-29(20,23)24/h10-13H,4-9H2,1-3H3,(H2,20,23,24).
What are the key properties of 2-[1-(3,6,7-trimethoxyquinolin-4-yl)piperidin-4-yl]ethyl sulfamate?
2-[1-(3,6,7-trimethoxyquinolin-4-yl)piperidin-4-yl]ethyl sulfamate has a molecular weight of 425.51 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,6,7-trimethoxyquinolin-4-yl)piperidin-4-yl]ethyl sulfamate is sourced from PubChem (CID 175341820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).