(2-hydroxy-2-methylpropyl) 4-(4-amino-6,7-dimethoxyquinolin-2-yl)piperazine-1-carboxylate;hydrate;hydrochloride

C20H31ClN4O6 — CID 70405343

IUPAC(2-hydroxy-2-methylpropyl) 4-(4-amino-6,7-dimethoxyquinolin-2-yl)piperazine-1-carboxylate;hydrate;hydrochloride
SMILESCOc1cc2nc(N3CCN(C(=O)OCC(C)(C)O)CC3)cc(N)c2cc1OC.Cl.O
InChIInChI=1S/C20H28N4O5.ClH.H2O/c1-20(2,26)12-29-19(25)24-7-5-23(6-8-24)18-10-14(21)13-9-16(27-3)17(28-4)11-15(13)22-18;;/h9-11,26H,5-8,12H2,1-4H3,(H2,21,22);1H;1H2
InChIKeyYEAMZCDTHCWPKI-UHFFFAOYSA-N
MW458.94 g/mol
LogP1.46
Rot. Bonds5

About (2-hydroxy-2-methylpropyl) 4-(4-amino-6,7-dimethoxyquinolin-2-yl)piperazine-1-carboxylate;hydrate;hydrochloride

(2-hydroxy-2-methylpropyl) 4-(4-amino-6,7-dimethoxyquinolin-2-yl)piperazine-1-carboxylate;hydrate;hydrochloride (PubChem CID 70405343) has the molecular formula C20H31ClN4O6 and a molecular weight of 458.94 g/mol. Its IUPAC name is (2-hydroxy-2-methylpropyl) 4-(4-amino-6,7-dimethoxyquinolin-2-yl)piperazine-1-carboxylate;hydrate;hydrochloride.

Molecular Properties

Compound Name(2-hydroxy-2-methylpropyl) 4-(4-amino-6,7-dimethoxyquinolin-2-yl)piperazine-1-carboxylate;hydrate;hydrochloride
PubChem CID70405343
Molecular FormulaC20H31ClN4O6
Molecular Weight458.94 g/mol
Exact Mass458.19
IUPAC Name(2-hydroxy-2-methylpropyl) 4-(4-amino-6,7-dimethoxyquinolin-2-yl)piperazine-1-carboxylate;hydrate;hydrochloride
SMILESCOc1cc2nc(N3CCN(C(=O)OCC(C)(C)O)CC3)cc(N)c2cc1OC.Cl.O
InChIInChI=1S/C20H28N4O5.ClH.H2O/c1-20(2,26)12-29-19(25)24-7-5-23(6-8-24)18-10-14(21)13-9-16(27-3)17(28-4)11-15(13)22-18;;/h9-11,26H,5-8,12H2,1-4H3,(H2,21,22);1H;1H2
InChIKeyYEAMZCDTHCWPKI-UHFFFAOYSA-N
XLogP1.46
TPSA141.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.94
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-methylpropyl) 4-(4-amino-6,7-dimethoxyquinolin-2-yl)piperazine-1-carboxylate;hydrate;hydrochloride?
The IUPAC name of (2-hydroxy-2-methylpropyl) 4-(4-amino-6,7-dimethoxyquinolin-2-yl)piperazine-1-carboxylate;hydrate;hydrochloride (CID 70405343) is (2-hydroxy-2-methylpropyl) 4-(4-amino-6,7-dimethoxyquinolin-2-yl)piperazine-1-carboxylate;hydrate;hydrochloride.
What is the SMILES notation for (2-hydroxy-2-methylpropyl) 4-(4-amino-6,7-dimethoxyquinolin-2-yl)piperazine-1-carboxylate;hydrate;hydrochloride?
The canonical SMILES for (2-hydroxy-2-methylpropyl) 4-(4-amino-6,7-dimethoxyquinolin-2-yl)piperazine-1-carboxylate;hydrate;hydrochloride is COc1cc2nc(N3CCN(C(=O)OCC(C)(C)O)CC3)cc(N)c2cc1OC.Cl.O.
What is the InChIKey of (2-hydroxy-2-methylpropyl) 4-(4-amino-6,7-dimethoxyquinolin-2-yl)piperazine-1-carboxylate;hydrate;hydrochloride?
The InChIKey is YEAMZCDTHCWPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5.ClH.H2O/c1-20(2,26)12-29-19(25)24-7-5-23(6-8-24)18-10-14(21)13-9-16(27-3)17(28-4)11-15(13)22-18;;/h9-11,26H,5-8,12H2,1-4H3,(H2,21,22);1H;1H2.
What are the key properties of (2-hydroxy-2-methylpropyl) 4-(4-amino-6,7-dimethoxyquinolin-2-yl)piperazine-1-carboxylate;hydrate;hydrochloride?
(2-hydroxy-2-methylpropyl) 4-(4-amino-6,7-dimethoxyquinolin-2-yl)piperazine-1-carboxylate;hydrate;hydrochloride has a molecular weight of 458.94 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-methylpropyl) 4-(4-amino-6,7-dimethoxyquinolin-2-yl)piperazine-1-carboxylate;hydrate;hydrochloride is sourced from PubChem (CID 70405343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).