4-[4-[1-(2-cyclopropyl-2-sulfinatohydrazinyl)propan-2-yl]piperidin-1-yl]-6,7-dimethoxyquinoline

C22H31N4O4S- — CID 155618180

IUPAC4-[4-[1-(2-cyclopropyl-2-sulfinatohydrazinyl)propan-2-yl]piperidin-1-yl]-6,7-dimethoxyquinoline
SMILESCOc1cc2nccc(N3CCC(C(C)CNN(C4CC4)S(=O)[O-])CC3)c2cc1OC
InChIInChI=1S/C22H32N4O4S/c1-15(14-24-26(31(27)28)17-4-5-17)16-7-10-25(11-8-16)20-6-9-23-19-13-22(30-3)21(29-2)12-18(19)20/h6,9,12-13,15-17,24H,4-5,7-8,10-11,14H2,1-3H3,(H,27,28)/p-1
InChIKeyNYKXUSLFSQRBBV-UHFFFAOYSA-M
MW447.58 g/mol
LogP2.87
Rot. Bonds9

About 4-[4-[1-(2-cyclopropyl-2-sulfinatohydrazinyl)propan-2-yl]piperidin-1-yl]-6,7-dimethoxyquinoline

4-[4-[1-(2-cyclopropyl-2-sulfinatohydrazinyl)propan-2-yl]piperidin-1-yl]-6,7-dimethoxyquinoline (PubChem CID 155618180) has the molecular formula C22H31N4O4S- and a molecular weight of 447.58 g/mol. Its IUPAC name is 4-[4-[1-(2-cyclopropyl-2-sulfinatohydrazinyl)propan-2-yl]piperidin-1-yl]-6,7-dimethoxyquinoline.

Molecular Properties

Compound Name4-[4-[1-(2-cyclopropyl-2-sulfinatohydrazinyl)propan-2-yl]piperidin-1-yl]-6,7-dimethoxyquinoline
PubChem CID155618180
Molecular FormulaC22H31N4O4S-
Molecular Weight447.58 g/mol
Exact Mass447.21
IUPAC Name4-[4-[1-(2-cyclopropyl-2-sulfinatohydrazinyl)propan-2-yl]piperidin-1-yl]-6,7-dimethoxyquinoline
SMILESCOc1cc2nccc(N3CCC(C(C)CNN(C4CC4)S(=O)[O-])CC3)c2cc1OC
InChIInChI=1S/C22H32N4O4S/c1-15(14-24-26(31(27)28)17-4-5-17)16-7-10-25(11-8-16)20-6-9-23-19-13-22(30-3)21(29-2)12-18(19)20/h6,9,12-13,15-17,24H,4-5,7-8,10-11,14H2,1-3H3,(H,27,28)/p-1
InChIKeyNYKXUSLFSQRBBV-UHFFFAOYSA-M
XLogP2.87
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 4-[4-[1-(2-cyclopropyl-2-sulfinatohydrazinyl)propan-2-yl]piperidin-1-yl]-6,7-dimethoxyquinoline with MolForge

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Related Compounds

formic acid;6-(2-hydroxyethoxy)-7-methoxy-4-[4-[1-(2-sulfinatohydrazinyl)propan-2-yl]piperidin-1-yl]quinoline
CID 155125408
S-[cyclopropyl-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]propyl]amino]thiohydroxylamine
CID 155697816
1-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]propyl]cyclopropan-1-amine
CID 175689164
4-[4-[1-[cyclopropyl(sulfamoyl)amino]propan-2-yl]piperidin-1-yl]-6,7-dimethoxyquinoline;formic acid
CID 175192737
tert-butyl N-tert-butyl-N-[2-[1-[7-methoxy-6-(2-methoxyethoxy)quinolin-4-yl]piperidin-4-yl]propylsulfamoyl]carbamate
CID 155618198
6,7-dimethoxy-4-(4-methoxypiperidin-1-yl)quinoline
CID 122152929
1-(6,7-dimethoxyquinolin-4-yl)piperidine-4-carboxylic acid
CID 155125461
7-formyl-6-methoxy-4-[4-[1-(sulfamoylamino)butan-2-yl]piperidin-1-yl]quinoline
CID 155137804
[1-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]cyclopropyl]methanamine
CID 155125344
4-[4-[1-[carbamoyl-(sulfinatoamino)amino]propan-2-yl]piperidin-1-yl]-6,7-dimethoxyquinazoline
CID 175190160
2-[4-(6,7-dimethoxyquinolin-4-yl)piperazin-1-yl]propylsulfamoylcarbamic acid
CID 155125446
tert-butyl N-[cyclopropyl-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]propyl]sulfamoyl]carbamate;N-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]propyl]cyclopropanamine;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate;methane
CID 161290943

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(2-cyclopropyl-2-sulfinatohydrazinyl)propan-2-yl]piperidin-1-yl]-6,7-dimethoxyquinoline?
The IUPAC name of 4-[4-[1-(2-cyclopropyl-2-sulfinatohydrazinyl)propan-2-yl]piperidin-1-yl]-6,7-dimethoxyquinoline (CID 155618180) is 4-[4-[1-(2-cyclopropyl-2-sulfinatohydrazinyl)propan-2-yl]piperidin-1-yl]-6,7-dimethoxyquinoline.
What is the SMILES notation for 4-[4-[1-(2-cyclopropyl-2-sulfinatohydrazinyl)propan-2-yl]piperidin-1-yl]-6,7-dimethoxyquinoline?
The canonical SMILES for 4-[4-[1-(2-cyclopropyl-2-sulfinatohydrazinyl)propan-2-yl]piperidin-1-yl]-6,7-dimethoxyquinoline is COc1cc2nccc(N3CCC(C(C)CNN(C4CC4)S(=O)[O-])CC3)c2cc1OC.
What is the InChIKey of 4-[4-[1-(2-cyclopropyl-2-sulfinatohydrazinyl)propan-2-yl]piperidin-1-yl]-6,7-dimethoxyquinoline?
The InChIKey is NYKXUSLFSQRBBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H32N4O4S/c1-15(14-24-26(31(27)28)17-4-5-17)16-7-10-25(11-8-16)20-6-9-23-19-13-22(30-3)21(29-2)12-18(19)20/h6,9,12-13,15-17,24H,4-5,7-8,10-11,14H2,1-3H3,(H,27,28)/p-1.
What are the key properties of 4-[4-[1-(2-cyclopropyl-2-sulfinatohydrazinyl)propan-2-yl]piperidin-1-yl]-6,7-dimethoxyquinoline?
4-[4-[1-(2-cyclopropyl-2-sulfinatohydrazinyl)propan-2-yl]piperidin-1-yl]-6,7-dimethoxyquinoline has a molecular weight of 447.58 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(2-cyclopropyl-2-sulfinatohydrazinyl)propan-2-yl]piperidin-1-yl]-6,7-dimethoxyquinoline is sourced from PubChem (CID 155618180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).