4-cyclopentylcyclohexan-1-ol;methane;methyl 1-[[6-(4-cyclopentylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidine-3-carboxylate;methyl 1-[(6-hydroxynaphthalen-2-yl)methyl]azetidine-3-carboxylate
C55H76N2O7 — CID 159428529
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-cyclopentylcyclohexan-1-ol;methane;methyl 1-[[6-(4-cyclopentylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidine-3-carboxylate;methyl 1-[(6-hydroxynaphthalen-2-yl)methyl]azetidine-3-carboxylate
SMILESC.COC(=O)C1CN(Cc2ccc3cc(O)ccc3c2)C1.COC(=O)C1CN(Cc2ccc3cc(OC4CCC(C5CCCC5)CC4)ccc3c2)C1.OC1CCC(C2CCCC2)CC1
InChIInChI=1S/C27H35NO3.C16H17NO3.C11H20O.CH4/c1-30-27(29)24-17-28(18-24)16-19-6-7-23-15-26(13-10-22(23)14-19)31-25-11-8-21(9-12-25)20-4-2-3-5-20;1-20-16(19)14-9-17(10-14)8-11-2-3-13-7-15(18)5-4-12(13)6-11;12-11-7-5-10(6-8-11)9-3-1-2-4-9;/h6-7,10,13-15,20-21,24-25H,2-5,8-9,11-12,16-18H2,1H3;2-7,14,18H,8-10H2,1H3;9-12H,1-8H2;1H4
InChIKeyLQRKZBTYOXJZMS-UHFFFAOYSA-N
MW877.22 g/mol
LogP11.09
Rot. Bonds10
About 4-cyclopentylcyclohexan-1-ol;methane;methyl 1-[[6-(4-cyclopentylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidine-3-carboxylate;methyl 1-[(6-hydroxynaphthalen-2-yl)methyl]azetidine-3-carboxylate
4-cyclopentylcyclohexan-1-ol;methane;methyl 1-[[6-(4-cyclopentylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidine-3-carboxylate;methyl 1-[(6-hydroxynaphthalen-2-yl)methyl]azetidine-3-carboxylate (PubChem CID 159428529) has the molecular formula C55H76N2O7 and a molecular weight of 877.22 g/mol. Its IUPAC name is 4-cyclopentylcyclohexan-1-ol;methane;methyl 1-[[6-(4-cyclopentylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidine-3-carboxylate;methyl 1-[(6-hydroxynaphthalen-2-yl)methyl]azetidine-3-carboxylate.
Molecular Properties
| Compound Name | 4-cyclopentylcyclohexan-1-ol;methane;methyl 1-[[6-(4-cyclopentylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidine-3-carboxylate;methyl 1-[(6-hydroxynaphthalen-2-yl)methyl]azetidine-3-carboxylate |
|---|---|
| PubChem CID | 159428529 |
| Molecular Formula | C55H76N2O7 |
| Molecular Weight | 877.22 g/mol |
| Exact Mass | 876.57 |
| IUPAC Name | 4-cyclopentylcyclohexan-1-ol;methane;methyl 1-[[6-(4-cyclopentylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidine-3-carboxylate;methyl 1-[(6-hydroxynaphthalen-2-yl)methyl]azetidine-3-carboxylate |
| SMILES | C.COC(=O)C1CN(Cc2ccc3cc(O)ccc3c2)C1.COC(=O)C1CN(Cc2ccc3cc(OC4CCC(C5CCCC5)CC4)ccc3c2)C1.OC1CCC(C2CCCC2)CC1 |
| InChI | InChI=1S/C27H35NO3.C16H17NO3.C11H20O.CH4/c1-30-27(29)24-17-28(18-24)16-19-6-7-23-15-26(13-10-22(23)14-19)31-25-11-8-21(9-12-25)20-4-2-3-5-20;1-20-16(19)14-9-17(10-14)8-11-2-3-13-7-15(18)5-4-12(13)6-11;12-11-7-5-10(6-8-11)9-3-1-2-4-9;/h6-7,10,13-15,20-21,24-25H,2-5,8-9,11-12,16-18H2,1H3;2-7,14,18H,8-10H2,1H3;9-12H,1-8H2;1H4 |
| InChIKey | LQRKZBTYOXJZMS-UHFFFAOYSA-N |
| XLogP | 11.09 |
| TPSA | 108.77 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 64 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 877.22 |
| LogP ≤ 5 | 11.09 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of 4-cyclopentylcyclohexan-1-ol;methane;methyl 1-[[6-(4-cyclopentylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidine-3-carboxylate;methyl 1-[(6-hydroxynaphthalen-2-yl)methyl]azetidine-3-carboxylate?
The IUPAC name of 4-cyclopentylcyclohexan-1-ol;methane;methyl 1-[[6-(4-cyclopentylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidine-3-carboxylate;methyl 1-[(6-hydroxynaphthalen-2-yl)methyl]azetidine-3-carboxylate (CID 159428529) is 4-cyclopentylcyclohexan-1-ol;methane;methyl 1-[[6-(4-cyclopentylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidine-3-carboxylate;methyl 1-[(6-hydroxynaphthalen-2-yl)methyl]azetidine-3-carboxylate.
What is the SMILES notation for 4-cyclopentylcyclohexan-1-ol;methane;methyl 1-[[6-(4-cyclopentylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidine-3-carboxylate;methyl 1-[(6-hydroxynaphthalen-2-yl)methyl]azetidine-3-carboxylate?
The canonical SMILES for 4-cyclopentylcyclohexan-1-ol;methane;methyl 1-[[6-(4-cyclopentylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidine-3-carboxylate;methyl 1-[(6-hydroxynaphthalen-2-yl)methyl]azetidine-3-carboxylate is C.COC(=O)C1CN(Cc2ccc3cc(O)ccc3c2)C1.COC(=O)C1CN(Cc2ccc3cc(OC4CCC(C5CCCC5)CC4)ccc3c2)C1.OC1CCC(C2CCCC2)CC1.
What is the InChIKey of 4-cyclopentylcyclohexan-1-ol;methane;methyl 1-[[6-(4-cyclopentylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidine-3-carboxylate;methyl 1-[(6-hydroxynaphthalen-2-yl)methyl]azetidine-3-carboxylate?
The InChIKey is LQRKZBTYOXJZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO3.C16H17NO3.C11H20O.CH4/c1-30-27(29)24-17-28(18-24)16-19-6-7-23-15-26(13-10-22(23)14-19)31-25-11-8-21(9-12-25)20-4-2-3-5-20;1-20-16(19)14-9-17(10-14)8-11-2-3-13-7-15(18)5-4-12(13)6-11;12-11-7-5-10(6-8-11)9-3-1-2-4-9;/h6-7,10,13-15,20-21,24-25H,2-5,8-9,11-12,16-18H2,1H3;2-7,14,18H,8-10H2,1H3;9-12H,1-8H2;1H4.
What are the key properties of 4-cyclopentylcyclohexan-1-ol;methane;methyl 1-[[6-(4-cyclopentylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidine-3-carboxylate;methyl 1-[(6-hydroxynaphthalen-2-yl)methyl]azetidine-3-carboxylate?
4-cyclopentylcyclohexan-1-ol;methane;methyl 1-[[6-(4-cyclopentylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidine-3-carboxylate;methyl 1-[(6-hydroxynaphthalen-2-yl)methyl]azetidine-3-carboxylate has a molecular weight of 877.22 g/mol, XLogP of 11.09, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentylcyclohexan-1-ol;methane;methyl 1-[[6-(4-cyclopentylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidine-3-carboxylate;methyl 1-[(6-hydroxynaphthalen-2-yl)methyl]azetidine-3-carboxylate is sourced from PubChem (CID 159428529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159428529 — identifiers, structure, computed properties (public domain)
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