[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-propylcyclohexyl)methanone

C25H37NO2 — CID 70666251

IUPAC[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-propylcyclohexyl)methanone
SMILESCCCC1CCC(C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)CC1
InChIInChI=1S/C25H37NO2/c1-5-7-17-10-12-18(13-11-17)23(28)26-15-14-25(4)20-8-6-9-21(27)19(20)16-22(26)24(25,2)3/h6,8-9,17-18,22,27H,5,7,10-16H2,1-4H3/t17?,18?,22-,25+/m1/s1
InChIKeyREPZAZSNNREKDU-PSPLIBJGSA-N
MW383.58 g/mol
LogP5.44
Rot. Bonds3

About [(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-propylcyclohexyl)methanone

[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-propylcyclohexyl)methanone (PubChem CID 70666251) has the molecular formula C25H37NO2 and a molecular weight of 383.58 g/mol. Its IUPAC name is [(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-propylcyclohexyl)methanone.

Molecular Properties

Compound Name[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-propylcyclohexyl)methanone
PubChem CID70666251
Molecular FormulaC25H37NO2
Molecular Weight383.58 g/mol
Exact Mass383.28
IUPAC Name[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-propylcyclohexyl)methanone
SMILESCCCC1CCC(C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)CC1
InChIInChI=1S/C25H37NO2/c1-5-7-17-10-12-18(13-11-17)23(28)26-15-14-25(4)20-8-6-9-21(27)19(20)16-22(26)24(25,2)3/h6,8-9,17-18,22,27H,5,7,10-16H2,1-4H3/t17?,18?,22-,25+/m1/s1
InChIKeyREPZAZSNNREKDU-PSPLIBJGSA-N
XLogP5.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.58
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-propylcyclohexyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-propylcyclohexyl)methanone?
The IUPAC name of [(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-propylcyclohexyl)methanone (CID 70666251) is [(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-propylcyclohexyl)methanone.
What is the SMILES notation for [(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-propylcyclohexyl)methanone?
The canonical SMILES for [(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-propylcyclohexyl)methanone is CCCC1CCC(C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)CC1.
What is the InChIKey of [(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-propylcyclohexyl)methanone?
The InChIKey is REPZAZSNNREKDU-PSPLIBJGSA-N. The full InChI is InChI=1S/C25H37NO2/c1-5-7-17-10-12-18(13-11-17)23(28)26-15-14-25(4)20-8-6-9-21(27)19(20)16-22(26)24(25,2)3/h6,8-9,17-18,22,27H,5,7,10-16H2,1-4H3/t17?,18?,22-,25+/m1/s1.
What are the key properties of [(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-propylcyclohexyl)methanone?
[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-propylcyclohexyl)methanone has a molecular weight of 383.58 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-propylcyclohexyl)methanone is sourced from PubChem (CID 70666251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).