3-chloro-2-methoxy-5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]pyridine

C24H31ClN2O2 — CID 159040015

IUPAC3-chloro-2-methoxy-5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]pyridine
SMILESCOc1ncc(CCCCC2(c3ccccn3)CCOC3(CCCC3)C2)cc1Cl
InChIInChI=1S/C24H31ClN2O2/c1-28-22-20(25)16-19(17-27-22)8-2-4-10-23(21-9-3-7-14-26-21)13-15-29-24(18-23)11-5-6-12-24/h3,7,9,14,16-17H,2,4-6,8,10-13,15,18H2,1H3
InChIKeyJVXZJCPTISXSAV-UHFFFAOYSA-N
MW414.98 g/mol
LogP5.91
Rot. Bonds7

About 3-chloro-2-methoxy-5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]pyridine

3-chloro-2-methoxy-5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]pyridine (PubChem CID 159040015) has the molecular formula C24H31ClN2O2 and a molecular weight of 414.98 g/mol. Its IUPAC name is 3-chloro-2-methoxy-5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]pyridine.

Molecular Properties

Compound Name3-chloro-2-methoxy-5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]pyridine
PubChem CID159040015
Molecular FormulaC24H31ClN2O2
Molecular Weight414.98 g/mol
Exact Mass414.21
IUPAC Name3-chloro-2-methoxy-5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]pyridine
SMILESCOc1ncc(CCCCC2(c3ccccn3)CCOC3(CCCC3)C2)cc1Cl
InChIInChI=1S/C24H31ClN2O2/c1-28-22-20(25)16-19(17-27-22)8-2-4-10-23(21-9-3-7-14-26-21)13-15-29-24(18-23)11-5-6-12-24/h3,7,9,14,16-17H,2,4-6,8,10-13,15,18H2,1H3
InChIKeyJVXZJCPTISXSAV-UHFFFAOYSA-N
XLogP5.91
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.98
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-2-methoxy-5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]pyridine?
The IUPAC name of 3-chloro-2-methoxy-5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]pyridine (CID 159040015) is 3-chloro-2-methoxy-5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]pyridine.
What is the SMILES notation for 3-chloro-2-methoxy-5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]pyridine?
The canonical SMILES for 3-chloro-2-methoxy-5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]pyridine is COc1ncc(CCCCC2(c3ccccn3)CCOC3(CCCC3)C2)cc1Cl.
What is the InChIKey of 3-chloro-2-methoxy-5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]pyridine?
The InChIKey is JVXZJCPTISXSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O2/c1-28-22-20(25)16-19(17-27-22)8-2-4-10-23(21-9-3-7-14-26-21)13-15-29-24(18-23)11-5-6-12-24/h3,7,9,14,16-17H,2,4-6,8,10-13,15,18H2,1H3.
What are the key properties of 3-chloro-2-methoxy-5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]pyridine?
3-chloro-2-methoxy-5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]pyridine has a molecular weight of 414.98 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methoxy-5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]pyridine is sourced from PubChem (CID 159040015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).