(8-oxo-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-2-yl) 4-methylpiperazine-1-carboxylate

C18H21N3O4 — CID 139661717

IUPAC(8-oxo-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-2-yl) 4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)OC2COc3ccc4[nH]c(=O)ccc4c3C2)CC1
InChIInChI=1S/C18H21N3O4/c1-20-6-8-21(9-7-20)18(23)25-12-10-14-13-2-5-17(22)19-15(13)3-4-16(14)24-11-12/h2-5,12H,6-11H2,1H3,(H,19,22)
InChIKeyBQPVPBCXFPVTJZ-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.22
Rot. Bonds1

About (8-oxo-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-2-yl) 4-methylpiperazine-1-carboxylate

(8-oxo-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-2-yl) 4-methylpiperazine-1-carboxylate (PubChem CID 139661717) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is (8-oxo-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-2-yl) 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(8-oxo-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-2-yl) 4-methylpiperazine-1-carboxylate
PubChem CID139661717
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name(8-oxo-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-2-yl) 4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)OC2COc3ccc4[nH]c(=O)ccc4c3C2)CC1
InChIInChI=1S/C18H21N3O4/c1-20-6-8-21(9-7-20)18(23)25-12-10-14-13-2-5-17(22)19-15(13)3-4-16(14)24-11-12/h2-5,12H,6-11H2,1H3,(H,19,22)
InChIKeyBQPVPBCXFPVTJZ-UHFFFAOYSA-N
XLogP1.22
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8-oxo-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-2-yl) 4-methylpiperazine-1-carboxylate?
The IUPAC name of (8-oxo-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-2-yl) 4-methylpiperazine-1-carboxylate (CID 139661717) is (8-oxo-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-2-yl) 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for (8-oxo-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-2-yl) 4-methylpiperazine-1-carboxylate?
The canonical SMILES for (8-oxo-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-2-yl) 4-methylpiperazine-1-carboxylate is CN1CCN(C(=O)OC2COc3ccc4[nH]c(=O)ccc4c3C2)CC1.
What is the InChIKey of (8-oxo-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-2-yl) 4-methylpiperazine-1-carboxylate?
The InChIKey is BQPVPBCXFPVTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-20-6-8-21(9-7-20)18(23)25-12-10-14-13-2-5-17(22)19-15(13)3-4-16(14)24-11-12/h2-5,12H,6-11H2,1H3,(H,19,22).
What are the key properties of (8-oxo-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-2-yl) 4-methylpiperazine-1-carboxylate?
(8-oxo-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-2-yl) 4-methylpiperazine-1-carboxylate has a molecular weight of 343.38 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-oxo-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-2-yl) 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 139661717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).