2-[9-(3-methylbutyl)-6-oxaspiro[4.5]decan-9-yl]-4-[2-methyl-4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine

C38H56N2O2 — CID 139562326

IUPAC2-[9-(3-methylbutyl)-6-oxaspiro[4.5]decan-9-yl]-4-[2-methyl-4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine
SMILESCC(C)CCC1(c2cc(CC(C)CC[C@@]3(c4ccccn4)CCOC4(CCCC4)C3)ccn2)CCOC2(CCCC2)C1
InChIInChI=1S/C38H56N2O2/c1-30(2)11-18-36(21-25-42-38(29-36)16-7-8-17-38)34-27-32(13-23-40-34)26-31(3)12-19-35(33-10-4-9-22-39-33)20-24-41-37(28-35)14-5-6-15-37/h4,9-10,13,22-23,27,30-31H,5-8,11-12,14-21,24-26,28-29H2,1-3H3/t31?,35-,36?/m1/s1
InChIKeyRLGCOPKJKXUVIX-BUAFSUBRSA-N
MW572.88 g/mol
LogP9.29
Rot. Bonds10

About 2-[9-(3-methylbutyl)-6-oxaspiro[4.5]decan-9-yl]-4-[2-methyl-4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine

2-[9-(3-methylbutyl)-6-oxaspiro[4.5]decan-9-yl]-4-[2-methyl-4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine (PubChem CID 139562326) has the molecular formula C38H56N2O2 and a molecular weight of 572.88 g/mol. Its IUPAC name is 2-[9-(3-methylbutyl)-6-oxaspiro[4.5]decan-9-yl]-4-[2-methyl-4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine.

Molecular Properties

Compound Name2-[9-(3-methylbutyl)-6-oxaspiro[4.5]decan-9-yl]-4-[2-methyl-4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine
PubChem CID139562326
Molecular FormulaC38H56N2O2
Molecular Weight572.88 g/mol
Exact Mass572.43
IUPAC Name2-[9-(3-methylbutyl)-6-oxaspiro[4.5]decan-9-yl]-4-[2-methyl-4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine
SMILESCC(C)CCC1(c2cc(CC(C)CC[C@@]3(c4ccccn4)CCOC4(CCCC4)C3)ccn2)CCOC2(CCCC2)C1
InChIInChI=1S/C38H56N2O2/c1-30(2)11-18-36(21-25-42-38(29-36)16-7-8-17-38)34-27-32(13-23-40-34)26-31(3)12-19-35(33-10-4-9-22-39-33)20-24-41-37(28-35)14-5-6-15-37/h4,9-10,13,22-23,27,30-31H,5-8,11-12,14-21,24-26,28-29H2,1-3H3/t31?,35-,36?/m1/s1
InChIKeyRLGCOPKJKXUVIX-BUAFSUBRSA-N
XLogP9.29
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.88
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[9-(3-methylbutyl)-6-oxaspiro[4.5]decan-9-yl]-4-[2-methyl-4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(3-methylbutyl)-6-oxaspiro[4.5]decan-9-yl]-4-[2-methyl-4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine?
The IUPAC name of 2-[9-(3-methylbutyl)-6-oxaspiro[4.5]decan-9-yl]-4-[2-methyl-4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine (CID 139562326) is 2-[9-(3-methylbutyl)-6-oxaspiro[4.5]decan-9-yl]-4-[2-methyl-4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine.
What is the SMILES notation for 2-[9-(3-methylbutyl)-6-oxaspiro[4.5]decan-9-yl]-4-[2-methyl-4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine?
The canonical SMILES for 2-[9-(3-methylbutyl)-6-oxaspiro[4.5]decan-9-yl]-4-[2-methyl-4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine is CC(C)CCC1(c2cc(CC(C)CC[C@@]3(c4ccccn4)CCOC4(CCCC4)C3)ccn2)CCOC2(CCCC2)C1.
What is the InChIKey of 2-[9-(3-methylbutyl)-6-oxaspiro[4.5]decan-9-yl]-4-[2-methyl-4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine?
The InChIKey is RLGCOPKJKXUVIX-BUAFSUBRSA-N. The full InChI is InChI=1S/C38H56N2O2/c1-30(2)11-18-36(21-25-42-38(29-36)16-7-8-17-38)34-27-32(13-23-40-34)26-31(3)12-19-35(33-10-4-9-22-39-33)20-24-41-37(28-35)14-5-6-15-37/h4,9-10,13,22-23,27,30-31H,5-8,11-12,14-21,24-26,28-29H2,1-3H3/t31?,35-,36?/m1/s1.
What are the key properties of 2-[9-(3-methylbutyl)-6-oxaspiro[4.5]decan-9-yl]-4-[2-methyl-4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine?
2-[9-(3-methylbutyl)-6-oxaspiro[4.5]decan-9-yl]-4-[2-methyl-4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine has a molecular weight of 572.88 g/mol, XLogP of 9.29, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(3-methylbutyl)-6-oxaspiro[4.5]decan-9-yl]-4-[2-methyl-4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine is sourced from PubChem (CID 139562326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).