3-butoxy-2-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-(3-methylpyrrolidin-1-yl)pyridine

C26H37ClN4O3 — CID 134405157

IUPAC3-butoxy-2-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-(3-methylpyrrolidin-1-yl)pyridine
SMILESCCCCOc1cc(N2CCC(C)C2)cnc1OC1CCN(c2cc(OC)ncc2Cl)CC1C
InChIInChI=1S/C26H37ClN4O3/c1-5-6-11-33-24-12-20(30-9-7-18(2)16-30)14-29-26(24)34-23-8-10-31(17-19(23)3)22-13-25(32-4)28-15-21(22)27/h12-15,18-19,23H,5-11,16-17H2,1-4H3
InChIKeyKYLBVEMPGYANHN-UHFFFAOYSA-N
MW489.06 g/mol
LogP5.46
Rot. Bonds9

About 3-butoxy-2-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-(3-methylpyrrolidin-1-yl)pyridine

3-butoxy-2-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-(3-methylpyrrolidin-1-yl)pyridine (PubChem CID 134405157) has the molecular formula C26H37ClN4O3 and a molecular weight of 489.06 g/mol. Its IUPAC name is 3-butoxy-2-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-(3-methylpyrrolidin-1-yl)pyridine.

Molecular Properties

Compound Name3-butoxy-2-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-(3-methylpyrrolidin-1-yl)pyridine
PubChem CID134405157
Molecular FormulaC26H37ClN4O3
Molecular Weight489.06 g/mol
Exact Mass488.26
IUPAC Name3-butoxy-2-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-(3-methylpyrrolidin-1-yl)pyridine
SMILESCCCCOc1cc(N2CCC(C)C2)cnc1OC1CCN(c2cc(OC)ncc2Cl)CC1C
InChIInChI=1S/C26H37ClN4O3/c1-5-6-11-33-24-12-20(30-9-7-18(2)16-30)14-29-26(24)34-23-8-10-31(17-19(23)3)22-13-25(32-4)28-15-21(22)27/h12-15,18-19,23H,5-11,16-17H2,1-4H3
InChIKeyKYLBVEMPGYANHN-UHFFFAOYSA-N
XLogP5.46
TPSA59.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.06
LogP ≤ 55.46
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 3-butoxy-2-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-(3-methylpyrrolidin-1-yl)pyridine?
The IUPAC name of 3-butoxy-2-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-(3-methylpyrrolidin-1-yl)pyridine (CID 134405157) is 3-butoxy-2-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-(3-methylpyrrolidin-1-yl)pyridine.
What is the SMILES notation for 3-butoxy-2-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-(3-methylpyrrolidin-1-yl)pyridine?
The canonical SMILES for 3-butoxy-2-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-(3-methylpyrrolidin-1-yl)pyridine is CCCCOc1cc(N2CCC(C)C2)cnc1OC1CCN(c2cc(OC)ncc2Cl)CC1C.
What is the InChIKey of 3-butoxy-2-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-(3-methylpyrrolidin-1-yl)pyridine?
The InChIKey is KYLBVEMPGYANHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClN4O3/c1-5-6-11-33-24-12-20(30-9-7-18(2)16-30)14-29-26(24)34-23-8-10-31(17-19(23)3)22-13-25(32-4)28-15-21(22)27/h12-15,18-19,23H,5-11,16-17H2,1-4H3.
What are the key properties of 3-butoxy-2-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-(3-methylpyrrolidin-1-yl)pyridine?
3-butoxy-2-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-(3-methylpyrrolidin-1-yl)pyridine has a molecular weight of 489.06 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-2-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-(3-methylpyrrolidin-1-yl)pyridine is sourced from PubChem (CID 134405157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).