5-butyl-3-chloro-2-methoxypyridine;2-[(9R)-6-oxaspiro[4.5]decan-9-yl]pyridine

C24H33ClN2O2 — CID 157446094

IUPAC5-butyl-3-chloro-2-methoxypyridine;2-[(9R)-6-oxaspiro[4.5]decan-9-yl]pyridine
SMILESCCCCc1cnc(OC)c(Cl)c1.c1ccc([C@@H]2CCOC3(CCCC3)C2)nc1
InChIInChI=1S/C14H19NO.C10H14ClNO/c1-4-9-15-13(5-1)12-6-10-16-14(11-12)7-2-3-8-14;1-3-4-5-8-6-9(11)10(13-2)12-7-8/h1,4-5,9,12H,2-3,6-8,10-11H2;6-7H,3-5H2,1-2H3/t12-;/m1./s1
InChIKeyBSFVJGNATDNVAD-UTONKHPSSA-N
MW416.99 g/mol
LogP6.37
Rot. Bonds5

About 5-butyl-3-chloro-2-methoxypyridine;2-[(9R)-6-oxaspiro[4.5]decan-9-yl]pyridine

5-butyl-3-chloro-2-methoxypyridine;2-[(9R)-6-oxaspiro[4.5]decan-9-yl]pyridine (PubChem CID 157446094) has the molecular formula C24H33ClN2O2 and a molecular weight of 416.99 g/mol. Its IUPAC name is 5-butyl-3-chloro-2-methoxypyridine;2-[(9R)-6-oxaspiro[4.5]decan-9-yl]pyridine.

Molecular Properties

Compound Name5-butyl-3-chloro-2-methoxypyridine;2-[(9R)-6-oxaspiro[4.5]decan-9-yl]pyridine
PubChem CID157446094
Molecular FormulaC24H33ClN2O2
Molecular Weight416.99 g/mol
Exact Mass416.22
IUPAC Name5-butyl-3-chloro-2-methoxypyridine;2-[(9R)-6-oxaspiro[4.5]decan-9-yl]pyridine
SMILESCCCCc1cnc(OC)c(Cl)c1.c1ccc([C@@H]2CCOC3(CCCC3)C2)nc1
InChIInChI=1S/C14H19NO.C10H14ClNO/c1-4-9-15-13(5-1)12-6-10-16-14(11-12)7-2-3-8-14;1-3-4-5-8-6-9(11)10(13-2)12-7-8/h1,4-5,9,12H,2-3,6-8,10-11H2;6-7H,3-5H2,1-2H3/t12-;/m1./s1
InChIKeyBSFVJGNATDNVAD-UTONKHPSSA-N
XLogP6.37
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.99
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-chloro-2-methoxypyridine;2-[(9R)-6-oxaspiro[4.5]decan-9-yl]pyridine?
The IUPAC name of 5-butyl-3-chloro-2-methoxypyridine;2-[(9R)-6-oxaspiro[4.5]decan-9-yl]pyridine (CID 157446094) is 5-butyl-3-chloro-2-methoxypyridine;2-[(9R)-6-oxaspiro[4.5]decan-9-yl]pyridine.
What is the SMILES notation for 5-butyl-3-chloro-2-methoxypyridine;2-[(9R)-6-oxaspiro[4.5]decan-9-yl]pyridine?
The canonical SMILES for 5-butyl-3-chloro-2-methoxypyridine;2-[(9R)-6-oxaspiro[4.5]decan-9-yl]pyridine is CCCCc1cnc(OC)c(Cl)c1.c1ccc([C@@H]2CCOC3(CCCC3)C2)nc1.
What is the InChIKey of 5-butyl-3-chloro-2-methoxypyridine;2-[(9R)-6-oxaspiro[4.5]decan-9-yl]pyridine?
The InChIKey is BSFVJGNATDNVAD-UTONKHPSSA-N. The full InChI is InChI=1S/C14H19NO.C10H14ClNO/c1-4-9-15-13(5-1)12-6-10-16-14(11-12)7-2-3-8-14;1-3-4-5-8-6-9(11)10(13-2)12-7-8/h1,4-5,9,12H,2-3,6-8,10-11H2;6-7H,3-5H2,1-2H3/t12-;/m1./s1.
What are the key properties of 5-butyl-3-chloro-2-methoxypyridine;2-[(9R)-6-oxaspiro[4.5]decan-9-yl]pyridine?
5-butyl-3-chloro-2-methoxypyridine;2-[(9R)-6-oxaspiro[4.5]decan-9-yl]pyridine has a molecular weight of 416.99 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-chloro-2-methoxypyridine;2-[(9R)-6-oxaspiro[4.5]decan-9-yl]pyridine is sourced from PubChem (CID 157446094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).