2-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-6-[2-[2-[2-[6-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-2-pyridinyl]ethynyl]phenyl]ethynyl]pyridine

C42H52N2O2 — CID 102271450

IUPAC2-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-6-[2-[2-[2-[6-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-2-pyridinyl]ethynyl]phenyl]ethynyl]pyridine
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OCc1cccc(C#Cc2ccccc2C#Cc2cccc(CO[C@H]3C[C@@H](C)CC[C@@H]3C(C)C)n2)n1
InChIInChI=1S/C42H52N2O2/c1-29(2)39-23-17-31(5)25-41(39)45-27-37-15-9-13-35(43-37)21-19-33-11-7-8-12-34(33)20-22-36-14-10-16-38(44-36)28-46-42-26-32(6)18-24-40(42)30(3)4/h7-16,29-32,39-42H,17-18,23-28H2,1-6H3/t31-,32-,39+,40+,41-,42-/m0/s1
InChIKeyABAZYZJOJPECMY-ZWJRQGKKSA-N
MW616.89 g/mol
LogP9.23
Rot. Bonds8

About 2-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-6-[2-[2-[2-[6-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-2-pyridinyl]ethynyl]phenyl]ethynyl]pyridine

2-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-6-[2-[2-[2-[6-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-2-pyridinyl]ethynyl]phenyl]ethynyl]pyridine (PubChem CID 102271450) has the molecular formula C42H52N2O2 and a molecular weight of 616.89 g/mol. Its IUPAC name is 2-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-6-[2-[2-[2-[6-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-2-pyridinyl]ethynyl]phenyl]ethynyl]pyridine.

Molecular Properties

Compound Name2-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-6-[2-[2-[2-[6-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-2-pyridinyl]ethynyl]phenyl]ethynyl]pyridine
PubChem CID102271450
Molecular FormulaC42H52N2O2
Molecular Weight616.89 g/mol
Exact Mass616.40
IUPAC Name2-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-6-[2-[2-[2-[6-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-2-pyridinyl]ethynyl]phenyl]ethynyl]pyridine
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OCc1cccc(C#Cc2ccccc2C#Cc2cccc(CO[C@H]3C[C@@H](C)CC[C@@H]3C(C)C)n2)n1
InChIInChI=1S/C42H52N2O2/c1-29(2)39-23-17-31(5)25-41(39)45-27-37-15-9-13-35(43-37)21-19-33-11-7-8-12-34(33)20-22-36-14-10-16-38(44-36)28-46-42-26-32(6)18-24-40(42)30(3)4/h7-16,29-32,39-42H,17-18,23-28H2,1-6H3/t31-,32-,39+,40+,41-,42-/m0/s1
InChIKeyABAZYZJOJPECMY-ZWJRQGKKSA-N
XLogP9.23
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.89
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-6-[2-[2-[2-[6-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-2-pyridinyl]ethynyl]phenyl]ethynyl]pyridine with MolForge

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Related Compounds

2,6-bis[2-[6-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-2-pyridinyl]ethynyl]pyridine
CID 101195744
[2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]phenyl]methanamine
CID 43101222
[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-pyridinyl]methyl-diphenylphosphane
CID 101367033
[5-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]pyrazin-2-yl]hydrazine
CID 103061906
3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]benzoic acid
CID 43099520
2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1-phenylethanone
CID 43798246
3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]pyridine-2-carboxylic acid
CID 63072753
2-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile
CID 138978245
2-[4-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]phenyl]ethanamine
CID 105349458
2-[(1S,2R,4R)-4-methyl-2-phenylmethoxycyclohexyl]propan-1-ol
CID 57170894
3,3-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]prop-1-ynylbenzene
CID 12964719
1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4-nitrobenzene
CID 10661260

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-6-[2-[2-[2-[6-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-2-pyridinyl]ethynyl]phenyl]ethynyl]pyridine?
The IUPAC name of 2-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-6-[2-[2-[2-[6-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-2-pyridinyl]ethynyl]phenyl]ethynyl]pyridine (CID 102271450) is 2-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-6-[2-[2-[2-[6-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-2-pyridinyl]ethynyl]phenyl]ethynyl]pyridine.
What is the SMILES notation for 2-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-6-[2-[2-[2-[6-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-2-pyridinyl]ethynyl]phenyl]ethynyl]pyridine?
The canonical SMILES for 2-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-6-[2-[2-[2-[6-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-2-pyridinyl]ethynyl]phenyl]ethynyl]pyridine is CC(C)[C@H]1CC[C@H](C)C[C@@H]1OCc1cccc(C#Cc2ccccc2C#Cc2cccc(CO[C@H]3C[C@@H](C)CC[C@@H]3C(C)C)n2)n1.
What is the InChIKey of 2-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-6-[2-[2-[2-[6-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-2-pyridinyl]ethynyl]phenyl]ethynyl]pyridine?
The InChIKey is ABAZYZJOJPECMY-ZWJRQGKKSA-N. The full InChI is InChI=1S/C42H52N2O2/c1-29(2)39-23-17-31(5)25-41(39)45-27-37-15-9-13-35(43-37)21-19-33-11-7-8-12-34(33)20-22-36-14-10-16-38(44-36)28-46-42-26-32(6)18-24-40(42)30(3)4/h7-16,29-32,39-42H,17-18,23-28H2,1-6H3/t31-,32-,39+,40+,41-,42-/m0/s1.
What are the key properties of 2-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-6-[2-[2-[2-[6-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-2-pyridinyl]ethynyl]phenyl]ethynyl]pyridine?
2-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-6-[2-[2-[2-[6-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-2-pyridinyl]ethynyl]phenyl]ethynyl]pyridine has a molecular weight of 616.89 g/mol, XLogP of 9.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-6-[2-[2-[2-[6-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-2-pyridinyl]ethynyl]phenyl]ethynyl]pyridine is sourced from PubChem (CID 102271450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).