piperidin-1-yl-[2-(4-pyrazol-1-ylpiperidine-1-carbonyl)-6-(3-pyridin-3-ylpropoxy)quinolin-4-yl]methanone

C32H36N6O3 — CID 164830128

IUPACpiperidin-1-yl-[2-(4-pyrazol-1-ylpiperidine-1-carbonyl)-6-(3-pyridin-3-ylpropoxy)quinolin-4-yl]methanone
SMILESO=C(c1cc(C(=O)N2CCCCC2)c2cc(OCCCc3cccnc3)ccc2n1)N1CCC(n2cccn2)CC1
InChIInChI=1S/C32H36N6O3/c39-31(36-15-2-1-3-16-36)28-22-30(32(40)37-18-11-25(12-19-37)38-17-6-14-34-38)35-29-10-9-26(21-27(28)29)41-20-5-8-24-7-4-13-33-23-24/h4,6-7,9-10,13-14,17,21-23,25H,1-3,5,8,11-12,15-16,18-20H2
InChIKeyOWEVXSJLSLUVJQ-UHFFFAOYSA-N
MW552.68 g/mol
LogP4.94
Rot. Bonds8

About piperidin-1-yl-[2-(4-pyrazol-1-ylpiperidine-1-carbonyl)-6-(3-pyridin-3-ylpropoxy)quinolin-4-yl]methanone

piperidin-1-yl-[2-(4-pyrazol-1-ylpiperidine-1-carbonyl)-6-(3-pyridin-3-ylpropoxy)quinolin-4-yl]methanone (PubChem CID 164830128) has the molecular formula C32H36N6O3 and a molecular weight of 552.68 g/mol. Its IUPAC name is piperidin-1-yl-[2-(4-pyrazol-1-ylpiperidine-1-carbonyl)-6-(3-pyridin-3-ylpropoxy)quinolin-4-yl]methanone.

Molecular Properties

Compound Namepiperidin-1-yl-[2-(4-pyrazol-1-ylpiperidine-1-carbonyl)-6-(3-pyridin-3-ylpropoxy)quinolin-4-yl]methanone
PubChem CID164830128
Molecular FormulaC32H36N6O3
Molecular Weight552.68 g/mol
Exact Mass552.28
IUPAC Namepiperidin-1-yl-[2-(4-pyrazol-1-ylpiperidine-1-carbonyl)-6-(3-pyridin-3-ylpropoxy)quinolin-4-yl]methanone
SMILESO=C(c1cc(C(=O)N2CCCCC2)c2cc(OCCCc3cccnc3)ccc2n1)N1CCC(n2cccn2)CC1
InChIInChI=1S/C32H36N6O3/c39-31(36-15-2-1-3-16-36)28-22-30(32(40)37-18-11-25(12-19-37)38-17-6-14-34-38)35-29-10-9-26(21-27(28)29)41-20-5-8-24-7-4-13-33-23-24/h4,6-7,9-10,13-14,17,21-23,25H,1-3,5,8,11-12,15-16,18-20H2
InChIKeyOWEVXSJLSLUVJQ-UHFFFAOYSA-N
XLogP4.94
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.68
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of piperidin-1-yl-[2-(4-pyrazol-1-ylpiperidine-1-carbonyl)-6-(3-pyridin-3-ylpropoxy)quinolin-4-yl]methanone?
The IUPAC name of piperidin-1-yl-[2-(4-pyrazol-1-ylpiperidine-1-carbonyl)-6-(3-pyridin-3-ylpropoxy)quinolin-4-yl]methanone (CID 164830128) is piperidin-1-yl-[2-(4-pyrazol-1-ylpiperidine-1-carbonyl)-6-(3-pyridin-3-ylpropoxy)quinolin-4-yl]methanone.
What is the SMILES notation for piperidin-1-yl-[2-(4-pyrazol-1-ylpiperidine-1-carbonyl)-6-(3-pyridin-3-ylpropoxy)quinolin-4-yl]methanone?
The canonical SMILES for piperidin-1-yl-[2-(4-pyrazol-1-ylpiperidine-1-carbonyl)-6-(3-pyridin-3-ylpropoxy)quinolin-4-yl]methanone is O=C(c1cc(C(=O)N2CCCCC2)c2cc(OCCCc3cccnc3)ccc2n1)N1CCC(n2cccn2)CC1.
What is the InChIKey of piperidin-1-yl-[2-(4-pyrazol-1-ylpiperidine-1-carbonyl)-6-(3-pyridin-3-ylpropoxy)quinolin-4-yl]methanone?
The InChIKey is OWEVXSJLSLUVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O3/c39-31(36-15-2-1-3-16-36)28-22-30(32(40)37-18-11-25(12-19-37)38-17-6-14-34-38)35-29-10-9-26(21-27(28)29)41-20-5-8-24-7-4-13-33-23-24/h4,6-7,9-10,13-14,17,21-23,25H,1-3,5,8,11-12,15-16,18-20H2.
What are the key properties of piperidin-1-yl-[2-(4-pyrazol-1-ylpiperidine-1-carbonyl)-6-(3-pyridin-3-ylpropoxy)quinolin-4-yl]methanone?
piperidin-1-yl-[2-(4-pyrazol-1-ylpiperidine-1-carbonyl)-6-(3-pyridin-3-ylpropoxy)quinolin-4-yl]methanone has a molecular weight of 552.68 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-yl-[2-(4-pyrazol-1-ylpiperidine-1-carbonyl)-6-(3-pyridin-3-ylpropoxy)quinolin-4-yl]methanone is sourced from PubChem (CID 164830128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).