2-[1-[6,7-dimethoxy-2-oxo-1-(2-piperidin-4-ylethyl)quinolin-4-yl]piperidin-4-yl]ethyl sulfamate

C25H38N4O6S — CID 175341954

IUPAC2-[1-[6,7-dimethoxy-2-oxo-1-(2-piperidin-4-ylethyl)quinolin-4-yl]piperidin-4-yl]ethyl sulfamate
SMILESCOc1cc2c(N3CCC(CCOS(N)(=O)=O)CC3)cc(=O)n(CCC3CCNCC3)c2cc1OC
InChIInChI=1S/C25H38N4O6S/c1-33-23-15-20-21(28-11-5-19(6-12-28)8-14-35-36(26,31)32)17-25(30)29(22(20)16-24(23)34-2)13-7-18-3-9-27-10-4-18/h15-19,27H,3-14H2,1-2H3,(H2,26,31,32)
InChIKeyXUXKVURIUTXTPY-UHFFFAOYSA-N
MW522.67 g/mol
LogP2.23
Rot. Bonds10

About 2-[1-[6,7-dimethoxy-2-oxo-1-(2-piperidin-4-ylethyl)quinolin-4-yl]piperidin-4-yl]ethyl sulfamate

2-[1-[6,7-dimethoxy-2-oxo-1-(2-piperidin-4-ylethyl)quinolin-4-yl]piperidin-4-yl]ethyl sulfamate (PubChem CID 175341954) has the molecular formula C25H38N4O6S and a molecular weight of 522.67 g/mol. Its IUPAC name is 2-[1-[6,7-dimethoxy-2-oxo-1-(2-piperidin-4-ylethyl)quinolin-4-yl]piperidin-4-yl]ethyl sulfamate.

Molecular Properties

Compound Name2-[1-[6,7-dimethoxy-2-oxo-1-(2-piperidin-4-ylethyl)quinolin-4-yl]piperidin-4-yl]ethyl sulfamate
PubChem CID175341954
Molecular FormulaC25H38N4O6S
Molecular Weight522.67 g/mol
Exact Mass522.25
IUPAC Name2-[1-[6,7-dimethoxy-2-oxo-1-(2-piperidin-4-ylethyl)quinolin-4-yl]piperidin-4-yl]ethyl sulfamate
SMILESCOc1cc2c(N3CCC(CCOS(N)(=O)=O)CC3)cc(=O)n(CCC3CCNCC3)c2cc1OC
InChIInChI=1S/C25H38N4O6S/c1-33-23-15-20-21(28-11-5-19(6-12-28)8-14-35-36(26,31)32)17-25(30)29(22(20)16-24(23)34-2)13-7-18-3-9-27-10-4-18/h15-19,27H,3-14H2,1-2H3,(H2,26,31,32)
InChIKeyXUXKVURIUTXTPY-UHFFFAOYSA-N
XLogP2.23
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[1-[6,7-dimethoxy-2-oxo-1-(2-piperidin-4-ylethyl)quinolin-4-yl]piperidin-4-yl]ethyl sulfamate with MolForge

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Related Compounds

1-(3-Diethylamino-propyl)-1-(7-oxo-2,3,6,7-tetrahydro-[1,4]dioxino[2,3-g]quinolin-8-ylmethyl)-3-phenyl-urea
CID 650323
3-cyclohexyl-1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 655813
1,3-Dicyclohexyl-1-(7-oxo-2,3,6,7-tetrahydro-[1,4]dioxino[2,3-g]quinolin-8-ylmethyl)-urea
CID 1138152
1-(2-Dimethylamino-ethyl)-3-(3-ethoxy-propyl)-1-(7-oxo-2,3,6,7-tetrahydro-[1,4]dioxino[2,3-g]quinolin-8-ylmethyl)-thiourea
CID 3176314
1-(2-Diethylamino-ethyl)-3-isobutyl-1-(7-oxo-2,3,6,7-tetrahydro-[1,4]dioxino[2,3-g]quinolin-8-ylmethyl)-thiourea
CID 3176328
1-(2-Diethylamino-ethyl)-3-(3-methoxy-propyl)-1-(7-oxo-2,3,6,7-tetrahydro-[1,4]dioxino[2,3-g]quinolin-8-ylmethyl)-thiourea
CID 3176336
1-(3-Dimethylamino-propyl)-3-(3-ethoxy-propyl)-1-(7-oxo-2,3,6,7-tetrahydro-[1,4]dioxino[2,3-g]quinolin-8-ylmethyl)-thiourea
CID 3176364
N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide
CID 86279207
[6-Methoxy-3-[(2-methoxyphenyl)methyl]-2-oxo-1,4-dihydroquinazolin-7-yl] sulfamate
CID 137637783
[3-[(2,3-Dimethoxyphenyl)methyl]-6-methoxy-2-oxo-1,4-dihydroquinazolin-7-yl] sulfamate
CID 137657097
2-(6,7-dimethoxy-2-oxo-3-((phenylamino)methyl)quinolin-1(2H)-yl)-N-phenylacetamide
CID 16034554
1-(2-Diethylamino-ethyl)-3-(3-ethoxy-propyl)-1-(7-oxo-2,3,6,7-tetrahydro-[1,4]dioxino[2,3-g]quinolin-8-ylmethyl)-thiourea
CID 3176337

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6,7-dimethoxy-2-oxo-1-(2-piperidin-4-ylethyl)quinolin-4-yl]piperidin-4-yl]ethyl sulfamate?
The IUPAC name of 2-[1-[6,7-dimethoxy-2-oxo-1-(2-piperidin-4-ylethyl)quinolin-4-yl]piperidin-4-yl]ethyl sulfamate (CID 175341954) is 2-[1-[6,7-dimethoxy-2-oxo-1-(2-piperidin-4-ylethyl)quinolin-4-yl]piperidin-4-yl]ethyl sulfamate.
What is the SMILES notation for 2-[1-[6,7-dimethoxy-2-oxo-1-(2-piperidin-4-ylethyl)quinolin-4-yl]piperidin-4-yl]ethyl sulfamate?
The canonical SMILES for 2-[1-[6,7-dimethoxy-2-oxo-1-(2-piperidin-4-ylethyl)quinolin-4-yl]piperidin-4-yl]ethyl sulfamate is COc1cc2c(N3CCC(CCOS(N)(=O)=O)CC3)cc(=O)n(CCC3CCNCC3)c2cc1OC.
What is the InChIKey of 2-[1-[6,7-dimethoxy-2-oxo-1-(2-piperidin-4-ylethyl)quinolin-4-yl]piperidin-4-yl]ethyl sulfamate?
The InChIKey is XUXKVURIUTXTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O6S/c1-33-23-15-20-21(28-11-5-19(6-12-28)8-14-35-36(26,31)32)17-25(30)29(22(20)16-24(23)34-2)13-7-18-3-9-27-10-4-18/h15-19,27H,3-14H2,1-2H3,(H2,26,31,32).
What are the key properties of 2-[1-[6,7-dimethoxy-2-oxo-1-(2-piperidin-4-ylethyl)quinolin-4-yl]piperidin-4-yl]ethyl sulfamate?
2-[1-[6,7-dimethoxy-2-oxo-1-(2-piperidin-4-ylethyl)quinolin-4-yl]piperidin-4-yl]ethyl sulfamate has a molecular weight of 522.67 g/mol, XLogP of 2.23, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6,7-dimethoxy-2-oxo-1-(2-piperidin-4-ylethyl)quinolin-4-yl]piperidin-4-yl]ethyl sulfamate is sourced from PubChem (CID 175341954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).