7-[[4-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-1-yl]-pyridin-2-ylmethyl]quinolin-8-ol

C27H29N3O — CID 70796170

IUPAC7-[[4-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-1-yl]-pyridin-2-ylmethyl]quinolin-8-ol
SMILESOc1c(C(c2ccccn2)N2CCC(CC3=CCCC=C3)CC2)ccc2cccnc12
InChIInChI=1S/C27H29N3O/c31-27-23(12-11-22-9-6-16-29-25(22)27)26(24-10-4-5-15-28-24)30-17-13-21(14-18-30)19-20-7-2-1-3-8-20/h2,4-12,15-16,21,26,31H,1,3,13-14,17-19H2
InChIKeyLBRIRLGIPNTKFZ-UHFFFAOYSA-N
MW411.55 g/mol
LogP5.80
Rot. Bonds5

About 7-[[4-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-1-yl]-pyridin-2-ylmethyl]quinolin-8-ol

7-[[4-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-1-yl]-pyridin-2-ylmethyl]quinolin-8-ol (PubChem CID 70796170) has the molecular formula C27H29N3O and a molecular weight of 411.55 g/mol. Its IUPAC name is 7-[[4-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-1-yl]-pyridin-2-ylmethyl]quinolin-8-ol.

Molecular Properties

Compound Name7-[[4-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-1-yl]-pyridin-2-ylmethyl]quinolin-8-ol
PubChem CID70796170
Molecular FormulaC27H29N3O
Molecular Weight411.55 g/mol
Exact Mass411.23
IUPAC Name7-[[4-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-1-yl]-pyridin-2-ylmethyl]quinolin-8-ol
SMILESOc1c(C(c2ccccn2)N2CCC(CC3=CCCC=C3)CC2)ccc2cccnc12
InChIInChI=1S/C27H29N3O/c31-27-23(12-11-22-9-6-16-29-25(22)27)26(24-10-4-5-15-28-24)30-17-13-21(14-18-30)19-20-7-2-1-3-8-20/h2,4-12,15-16,21,26,31H,1,3,13-14,17-19H2
InChIKeyLBRIRLGIPNTKFZ-UHFFFAOYSA-N
XLogP5.80
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 7-[[4-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-1-yl]-pyridin-2-ylmethyl]quinolin-8-ol with MolForge

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Related Compounds

7-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-2-ylmethyl]quinolin-8-ol
CID 28721808
7-[(4-methylpiperazin-1-yl)-pyrimidin-2-ylmethyl]quinolin-8-ol
CID 53484246
7-[morpholin-4-yl(thiophen-2-yl)methyl]quinolin-8-ol
CID 3129060
7-[(S)-pyridin-3-yl(pyrrolidin-1-yl)methyl]quinolin-8-ol
CID 675468
7-[piperidin-1-ium-1-yl(pyridin-2-yl)methyl]quinolin-8-ol
CID 5092864
7-[(4-fluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]quinolin-8-ol
CID 4984292
7-[(S)-(2-ethylanilino)-pyridin-2-ylmethyl]quinolin-8-ol
CID 7453622
7-[(4-methylpiperazin-1-yl)-(3-methyl-2-pyridinyl)methyl]quinolin-8-ol
CID 53484245
5-chloro-7-[pyridin-2-yl(pyrrolidin-1-yl)methyl]quinolin-8-ol
CID 4131766
7-[2-(4-ethoxyphenyl)-1-pyridin-2-ylethyl]quinolin-8-ol
CID 58542925
ethyl 4-[(5-hydroxyquinoxalin-6-yl)-pyridin-2-ylmethyl]piperazine-1-carboxylate
CID 171148377
(8-hydroxyquinolin-7-yl)methanediol
CID 145367917

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-1-yl]-pyridin-2-ylmethyl]quinolin-8-ol?
The IUPAC name of 7-[[4-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-1-yl]-pyridin-2-ylmethyl]quinolin-8-ol (CID 70796170) is 7-[[4-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-1-yl]-pyridin-2-ylmethyl]quinolin-8-ol.
What is the SMILES notation for 7-[[4-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-1-yl]-pyridin-2-ylmethyl]quinolin-8-ol?
The canonical SMILES for 7-[[4-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-1-yl]-pyridin-2-ylmethyl]quinolin-8-ol is Oc1c(C(c2ccccn2)N2CCC(CC3=CCCC=C3)CC2)ccc2cccnc12.
What is the InChIKey of 7-[[4-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-1-yl]-pyridin-2-ylmethyl]quinolin-8-ol?
The InChIKey is LBRIRLGIPNTKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O/c31-27-23(12-11-22-9-6-16-29-25(22)27)26(24-10-4-5-15-28-24)30-17-13-21(14-18-30)19-20-7-2-1-3-8-20/h2,4-12,15-16,21,26,31H,1,3,13-14,17-19H2.
What are the key properties of 7-[[4-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-1-yl]-pyridin-2-ylmethyl]quinolin-8-ol?
7-[[4-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-1-yl]-pyridin-2-ylmethyl]quinolin-8-ol has a molecular weight of 411.55 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-1-yl]-pyridin-2-ylmethyl]quinolin-8-ol is sourced from PubChem (CID 70796170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).