5-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]-3H-2-benzofuran-1-one

C33H33N5O5 — CID 164830106

IUPAC5-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc(COc3ccc4nc(C(=O)N5CCC(n6cccn6)CC5)cc(C(=O)N5CCCCC5)c4c3)ccc21
InChIInChI=1S/C33H33N5O5/c39-31(36-12-2-1-3-13-36)28-19-30(32(40)37-15-9-24(10-16-37)38-14-4-11-34-38)35-29-8-6-25(18-27(28)29)42-20-22-5-7-26-23(17-22)21-43-33(26)41/h4-8,11,14,17-19,24H,1-3,9-10,12-13,15-16,20-21H2
InChIKeyUSTHJARFELUXGL-UHFFFAOYSA-N
MW579.66 g/mol
LogP4.78
Rot. Bonds6

About 5-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]-3H-2-benzofuran-1-one

5-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]-3H-2-benzofuran-1-one (PubChem CID 164830106) has the molecular formula C33H33N5O5 and a molecular weight of 579.66 g/mol. Its IUPAC name is 5-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]-3H-2-benzofuran-1-one
PubChem CID164830106
Molecular FormulaC33H33N5O5
Molecular Weight579.66 g/mol
Exact Mass579.25
IUPAC Name5-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc(COc3ccc4nc(C(=O)N5CCC(n6cccn6)CC5)cc(C(=O)N5CCCCC5)c4c3)ccc21
InChIInChI=1S/C33H33N5O5/c39-31(36-12-2-1-3-13-36)28-19-30(32(40)37-15-9-24(10-16-37)38-14-4-11-34-38)35-29-8-6-25(18-27(28)29)42-20-22-5-7-26-23(17-22)21-43-33(26)41/h4-8,11,14,17-19,24H,1-3,9-10,12-13,15-16,20-21H2
InChIKeyUSTHJARFELUXGL-UHFFFAOYSA-N
XLogP4.78
TPSA106.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.66
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 5-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]-3H-2-benzofuran-1-one (CID 164830106) is 5-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]-3H-2-benzofuran-1-one is O=C1OCc2cc(COc3ccc4nc(C(=O)N5CCC(n6cccn6)CC5)cc(C(=O)N5CCCCC5)c4c3)ccc21.
What is the InChIKey of 5-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]-3H-2-benzofuran-1-one?
The InChIKey is USTHJARFELUXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O5/c39-31(36-12-2-1-3-13-36)28-19-30(32(40)37-15-9-24(10-16-37)38-14-4-11-34-38)35-29-8-6-25(18-27(28)29)42-20-22-5-7-26-23(17-22)21-43-33(26)41/h4-8,11,14,17-19,24H,1-3,9-10,12-13,15-16,20-21H2.
What are the key properties of 5-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]-3H-2-benzofuran-1-one?
5-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]-3H-2-benzofuran-1-one has a molecular weight of 579.66 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 164830106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).