[1-[4-(2-methylpropoxycarbonylamino)piperidin-1-yl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propan-2-yl] acetate

C24H35N3O6 — CID 15677066

IUPAC[1-[4-(2-methylpropoxycarbonylamino)piperidin-1-yl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propan-2-yl] acetate
SMILESCC(=O)OC(COc1cccc2c1CCC(=O)N2)CN1CCC(NC(=O)OCC(C)C)CC1
InChIInChI=1S/C24H35N3O6/c1-16(2)14-32-24(30)25-18-9-11-27(12-10-18)13-19(33-17(3)28)15-31-22-6-4-5-21-20(22)7-8-23(29)26-21/h4-6,16,18-19H,7-15H2,1-3H3,(H,25,30)(H,26,29)
InChIKeyBKLBSUPTWJYWJJ-UHFFFAOYSA-N
MW461.56 g/mol
LogP2.73
Rot. Bonds9

About [1-[4-(2-methylpropoxycarbonylamino)piperidin-1-yl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propan-2-yl] acetate

[1-[4-(2-methylpropoxycarbonylamino)piperidin-1-yl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propan-2-yl] acetate (PubChem CID 15677066) has the molecular formula C24H35N3O6 and a molecular weight of 461.56 g/mol. Its IUPAC name is [1-[4-(2-methylpropoxycarbonylamino)piperidin-1-yl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propan-2-yl] acetate.

Molecular Properties

Compound Name[1-[4-(2-methylpropoxycarbonylamino)piperidin-1-yl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propan-2-yl] acetate
PubChem CID15677066
Molecular FormulaC24H35N3O6
Molecular Weight461.56 g/mol
Exact Mass461.25
IUPAC Name[1-[4-(2-methylpropoxycarbonylamino)piperidin-1-yl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propan-2-yl] acetate
SMILESCC(=O)OC(COc1cccc2c1CCC(=O)N2)CN1CCC(NC(=O)OCC(C)C)CC1
InChIInChI=1S/C24H35N3O6/c1-16(2)14-32-24(30)25-18-9-11-27(12-10-18)13-19(33-17(3)28)15-31-22-6-4-5-21-20(22)7-8-23(29)26-21/h4-6,16,18-19H,7-15H2,1-3H3,(H,25,30)(H,26,29)
InChIKeyBKLBSUPTWJYWJJ-UHFFFAOYSA-N
XLogP2.73
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-methylpropoxycarbonylamino)piperidin-1-yl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propan-2-yl] acetate?
The IUPAC name of [1-[4-(2-methylpropoxycarbonylamino)piperidin-1-yl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propan-2-yl] acetate (CID 15677066) is [1-[4-(2-methylpropoxycarbonylamino)piperidin-1-yl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propan-2-yl] acetate.
What is the SMILES notation for [1-[4-(2-methylpropoxycarbonylamino)piperidin-1-yl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propan-2-yl] acetate?
The canonical SMILES for [1-[4-(2-methylpropoxycarbonylamino)piperidin-1-yl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propan-2-yl] acetate is CC(=O)OC(COc1cccc2c1CCC(=O)N2)CN1CCC(NC(=O)OCC(C)C)CC1.
What is the InChIKey of [1-[4-(2-methylpropoxycarbonylamino)piperidin-1-yl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propan-2-yl] acetate?
The InChIKey is BKLBSUPTWJYWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O6/c1-16(2)14-32-24(30)25-18-9-11-27(12-10-18)13-19(33-17(3)28)15-31-22-6-4-5-21-20(22)7-8-23(29)26-21/h4-6,16,18-19H,7-15H2,1-3H3,(H,25,30)(H,26,29).
What are the key properties of [1-[4-(2-methylpropoxycarbonylamino)piperidin-1-yl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propan-2-yl] acetate?
[1-[4-(2-methylpropoxycarbonylamino)piperidin-1-yl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propan-2-yl] acetate has a molecular weight of 461.56 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-methylpropoxycarbonylamino)piperidin-1-yl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propan-2-yl] acetate is sourced from PubChem (CID 15677066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).