2-[(9R)-9-[5-[(2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentyl]-6-oxaspiro[4.5]decan-9-yl]pyridine

C29H39NO2 — CID 129049963

IUPAC2-[(9R)-9-[5-[(2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentyl]-6-oxaspiro[4.5]decan-9-yl]pyridine
SMILESCO[C@H]1Cc2ccccc2C1CCCCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1
InChIInChI=1S/C29H39NO2/c1-31-26-21-23-11-4-5-12-24(23)25(26)13-3-2-7-15-28(27-14-6-10-19-30-27)18-20-32-29(22-28)16-8-9-17-29/h4-6,10-12,14,19,25-26H,2-3,7-9,13,15-18,20-22H2,1H3/t25?,26-,28+/m0/s1
InChIKeyHUBKLPIITHMFQO-ZLEDJERYSA-N
MW433.64 g/mol
LogP6.75
Rot. Bonds8

About 2-[(9R)-9-[5-[(2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentyl]-6-oxaspiro[4.5]decan-9-yl]pyridine

2-[(9R)-9-[5-[(2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentyl]-6-oxaspiro[4.5]decan-9-yl]pyridine (PubChem CID 129049963) has the molecular formula C29H39NO2 and a molecular weight of 433.64 g/mol. Its IUPAC name is 2-[(9R)-9-[5-[(2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentyl]-6-oxaspiro[4.5]decan-9-yl]pyridine.

Molecular Properties

Compound Name2-[(9R)-9-[5-[(2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentyl]-6-oxaspiro[4.5]decan-9-yl]pyridine
PubChem CID129049963
Molecular FormulaC29H39NO2
Molecular Weight433.64 g/mol
Exact Mass433.30
IUPAC Name2-[(9R)-9-[5-[(2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentyl]-6-oxaspiro[4.5]decan-9-yl]pyridine
SMILESCO[C@H]1Cc2ccccc2C1CCCCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1
InChIInChI=1S/C29H39NO2/c1-31-26-21-23-11-4-5-12-24(23)25(26)13-3-2-7-15-28(27-14-6-10-19-30-27)18-20-32-29(22-28)16-8-9-17-29/h4-6,10-12,14,19,25-26H,2-3,7-9,13,15-18,20-22H2,1H3/t25?,26-,28+/m0/s1
InChIKeyHUBKLPIITHMFQO-ZLEDJERYSA-N
XLogP6.75
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.64
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[(9R)-9-[5-[(2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentyl]-6-oxaspiro[4.5]decan-9-yl]pyridine?
The IUPAC name of 2-[(9R)-9-[5-[(2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentyl]-6-oxaspiro[4.5]decan-9-yl]pyridine (CID 129049963) is 2-[(9R)-9-[5-[(2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentyl]-6-oxaspiro[4.5]decan-9-yl]pyridine.
What is the SMILES notation for 2-[(9R)-9-[5-[(2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentyl]-6-oxaspiro[4.5]decan-9-yl]pyridine?
The canonical SMILES for 2-[(9R)-9-[5-[(2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentyl]-6-oxaspiro[4.5]decan-9-yl]pyridine is CO[C@H]1Cc2ccccc2C1CCCCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1.
What is the InChIKey of 2-[(9R)-9-[5-[(2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentyl]-6-oxaspiro[4.5]decan-9-yl]pyridine?
The InChIKey is HUBKLPIITHMFQO-ZLEDJERYSA-N. The full InChI is InChI=1S/C29H39NO2/c1-31-26-21-23-11-4-5-12-24(23)25(26)13-3-2-7-15-28(27-14-6-10-19-30-27)18-20-32-29(22-28)16-8-9-17-29/h4-6,10-12,14,19,25-26H,2-3,7-9,13,15-18,20-22H2,1H3/t25?,26-,28+/m0/s1.
What are the key properties of 2-[(9R)-9-[5-[(2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentyl]-6-oxaspiro[4.5]decan-9-yl]pyridine?
2-[(9R)-9-[5-[(2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentyl]-6-oxaspiro[4.5]decan-9-yl]pyridine has a molecular weight of 433.64 g/mol, XLogP of 6.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9R)-9-[5-[(2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentyl]-6-oxaspiro[4.5]decan-9-yl]pyridine is sourced from PubChem (CID 129049963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).