4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-6-(3-methyl-3-propan-2-yloxybut-1-ynyl)pyridine-3-carbonitrile

C24H33N3O3 — CID 134579419

IUPAC4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-6-(3-methyl-3-propan-2-yloxybut-1-ynyl)pyridine-3-carbonitrile
SMILESCOC1CC(OC2CCN(c3cc(C#CC(C)(C)OC(C)C)ncc3C#N)CC2)C1
InChIInChI=1S/C24H33N3O3/c1-17(2)30-24(3,4)9-6-19-12-23(18(15-25)16-26-19)27-10-7-20(8-11-27)29-22-13-21(14-22)28-5/h12,16-17,20-22H,7-8,10-11,13-14H2,1-5H3
InChIKeyXGFFAHCKWLNRLS-UHFFFAOYSA-N
MW411.55 g/mol
LogP3.67
Rot. Bonds6

About 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-6-(3-methyl-3-propan-2-yloxybut-1-ynyl)pyridine-3-carbonitrile

4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-6-(3-methyl-3-propan-2-yloxybut-1-ynyl)pyridine-3-carbonitrile (PubChem CID 134579419) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-6-(3-methyl-3-propan-2-yloxybut-1-ynyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-6-(3-methyl-3-propan-2-yloxybut-1-ynyl)pyridine-3-carbonitrile
PubChem CID134579419
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-6-(3-methyl-3-propan-2-yloxybut-1-ynyl)pyridine-3-carbonitrile
SMILESCOC1CC(OC2CCN(c3cc(C#CC(C)(C)OC(C)C)ncc3C#N)CC2)C1
InChIInChI=1S/C24H33N3O3/c1-17(2)30-24(3,4)9-6-19-12-23(18(15-25)16-26-19)27-10-7-20(8-11-27)29-22-13-21(14-22)28-5/h12,16-17,20-22H,7-8,10-11,13-14H2,1-5H3
InChIKeyXGFFAHCKWLNRLS-UHFFFAOYSA-N
XLogP3.67
TPSA67.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-6-(3-methyl-3-propan-2-yloxybut-1-ynyl)pyridine-3-carbonitrile?
The IUPAC name of 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-6-(3-methyl-3-propan-2-yloxybut-1-ynyl)pyridine-3-carbonitrile (CID 134579419) is 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-6-(3-methyl-3-propan-2-yloxybut-1-ynyl)pyridine-3-carbonitrile.
What is the SMILES notation for 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-6-(3-methyl-3-propan-2-yloxybut-1-ynyl)pyridine-3-carbonitrile?
The canonical SMILES for 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-6-(3-methyl-3-propan-2-yloxybut-1-ynyl)pyridine-3-carbonitrile is COC1CC(OC2CCN(c3cc(C#CC(C)(C)OC(C)C)ncc3C#N)CC2)C1.
What is the InChIKey of 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-6-(3-methyl-3-propan-2-yloxybut-1-ynyl)pyridine-3-carbonitrile?
The InChIKey is XGFFAHCKWLNRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-17(2)30-24(3,4)9-6-19-12-23(18(15-25)16-26-19)27-10-7-20(8-11-27)29-22-13-21(14-22)28-5/h12,16-17,20-22H,7-8,10-11,13-14H2,1-5H3.
What are the key properties of 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-6-(3-methyl-3-propan-2-yloxybut-1-ynyl)pyridine-3-carbonitrile?
4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-6-(3-methyl-3-propan-2-yloxybut-1-ynyl)pyridine-3-carbonitrile has a molecular weight of 411.55 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-6-(3-methyl-3-propan-2-yloxybut-1-ynyl)pyridine-3-carbonitrile is sourced from PubChem (CID 134579419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).