[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-ethylpiperidin-4-yl] hydrogen carbonate

C29H41NO4 — CID 122471514

IUPAC[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-ethylpiperidin-4-yl] hydrogen carbonate
SMILESCCC1(OC(=O)O)CCN(Cc2ccc3cc(OC4CCC(C(C)(C)C)CC4)ccc3c2)CC1
InChIInChI=1S/C29H41NO4/c1-5-29(34-27(31)32)14-16-30(17-15-29)20-21-6-7-23-19-26(11-8-22(23)18-21)33-25-12-9-24(10-13-25)28(2,3)4/h6-8,11,18-19,24-25H,5,9-10,12-17,20H2,1-4H3,(H,31,32)
InChIKeyZJZFXYOLFQOBET-UHFFFAOYSA-N
MW467.65 g/mol
LogP7.26
Rot. Bonds6

About [1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-ethylpiperidin-4-yl] hydrogen carbonate

[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-ethylpiperidin-4-yl] hydrogen carbonate (PubChem CID 122471514) has the molecular formula C29H41NO4 and a molecular weight of 467.65 g/mol. Its IUPAC name is [1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-ethylpiperidin-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-ethylpiperidin-4-yl] hydrogen carbonate
PubChem CID122471514
Molecular FormulaC29H41NO4
Molecular Weight467.65 g/mol
Exact Mass467.30
IUPAC Name[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-ethylpiperidin-4-yl] hydrogen carbonate
SMILESCCC1(OC(=O)O)CCN(Cc2ccc3cc(OC4CCC(C(C)(C)C)CC4)ccc3c2)CC1
InChIInChI=1S/C29H41NO4/c1-5-29(34-27(31)32)14-16-30(17-15-29)20-21-6-7-23-19-26(11-8-22(23)18-21)33-25-12-9-24(10-13-25)28(2,3)4/h6-8,11,18-19,24-25H,5,9-10,12-17,20H2,1-4H3,(H,31,32)
InChIKeyZJZFXYOLFQOBET-UHFFFAOYSA-N
XLogP7.26
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.65
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-ethylpiperidin-4-yl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-ethylpiperidin-4-yl] hydrogen carbonate?
The IUPAC name of [1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-ethylpiperidin-4-yl] hydrogen carbonate (CID 122471514) is [1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-ethylpiperidin-4-yl] hydrogen carbonate.
What is the SMILES notation for [1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-ethylpiperidin-4-yl] hydrogen carbonate?
The canonical SMILES for [1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-ethylpiperidin-4-yl] hydrogen carbonate is CCC1(OC(=O)O)CCN(Cc2ccc3cc(OC4CCC(C(C)(C)C)CC4)ccc3c2)CC1.
What is the InChIKey of [1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-ethylpiperidin-4-yl] hydrogen carbonate?
The InChIKey is ZJZFXYOLFQOBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO4/c1-5-29(34-27(31)32)14-16-30(17-15-29)20-21-6-7-23-19-26(11-8-22(23)18-21)33-25-12-9-24(10-13-25)28(2,3)4/h6-8,11,18-19,24-25H,5,9-10,12-17,20H2,1-4H3,(H,31,32).
What are the key properties of [1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-ethylpiperidin-4-yl] hydrogen carbonate?
[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-ethylpiperidin-4-yl] hydrogen carbonate has a molecular weight of 467.65 g/mol, XLogP of 7.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-ethylpiperidin-4-yl] hydrogen carbonate is sourced from PubChem (CID 122471514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).