(1S,2S,5R)-1-[6-[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]-2-pyridinyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol

C25H41NO2 — CID 101183743

IUPAC(1S,2S,5R)-1-[6-[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]-2-pyridinyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@]1(O)c1cccc([C@]2(O)C[C@H](C)CC[C@H]2C(C)C)n1
InChIInChI=1S/C25H41NO2/c1-16(2)20-12-10-18(5)14-24(20,27)22-8-7-9-23(26-22)25(28)15-19(6)11-13-21(25)17(3)4/h7-9,16-21,27-28H,10-15H2,1-6H3/t18-,19-,20+,21+,24+,25+/m1/s1
InChIKeySIVHQYWBSFJDRK-BXWWMEFGSA-N
MW387.61 g/mol
LogP5.64
Rot. Bonds4

About (1S,2S,5R)-1-[6-[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]-2-pyridinyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol

(1S,2S,5R)-1-[6-[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]-2-pyridinyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol (PubChem CID 101183743) has the molecular formula C25H41NO2 and a molecular weight of 387.61 g/mol. Its IUPAC name is (1S,2S,5R)-1-[6-[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]-2-pyridinyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2S,5R)-1-[6-[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]-2-pyridinyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol
PubChem CID101183743
Molecular FormulaC25H41NO2
Molecular Weight387.61 g/mol
Exact Mass387.31
IUPAC Name(1S,2S,5R)-1-[6-[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]-2-pyridinyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@]1(O)c1cccc([C@]2(O)C[C@H](C)CC[C@H]2C(C)C)n1
InChIInChI=1S/C25H41NO2/c1-16(2)20-12-10-18(5)14-24(20,27)22-8-7-9-23(26-22)25(28)15-19(6)11-13-21(25)17(3)4/h7-9,16-21,27-28H,10-15H2,1-6H3/t18-,19-,20+,21+,24+,25+/m1/s1
InChIKeySIVHQYWBSFJDRK-BXWWMEFGSA-N
XLogP5.64
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.61
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2S,5R)-1-[6-[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]-2-pyridinyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-1-[6-[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]-2-pyridinyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol?
The IUPAC name of (1S,2S,5R)-1-[6-[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]-2-pyridinyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol (CID 101183743) is (1S,2S,5R)-1-[6-[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]-2-pyridinyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol.
What is the SMILES notation for (1S,2S,5R)-1-[6-[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]-2-pyridinyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol?
The canonical SMILES for (1S,2S,5R)-1-[6-[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]-2-pyridinyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol is CC(C)[C@@H]1CC[C@@H](C)C[C@@]1(O)c1cccc([C@]2(O)C[C@H](C)CC[C@H]2C(C)C)n1.
What is the InChIKey of (1S,2S,5R)-1-[6-[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]-2-pyridinyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol?
The InChIKey is SIVHQYWBSFJDRK-BXWWMEFGSA-N. The full InChI is InChI=1S/C25H41NO2/c1-16(2)20-12-10-18(5)14-24(20,27)22-8-7-9-23(26-22)25(28)15-19(6)11-13-21(25)17(3)4/h7-9,16-21,27-28H,10-15H2,1-6H3/t18-,19-,20+,21+,24+,25+/m1/s1.
What are the key properties of (1S,2S,5R)-1-[6-[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]-2-pyridinyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol?
(1S,2S,5R)-1-[6-[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]-2-pyridinyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol has a molecular weight of 387.61 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-1-[6-[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]-2-pyridinyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol is sourced from PubChem (CID 101183743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).