oxolan-2-ylmethyl 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoate;hydrochloride

C30H36ClNO3 — CID 68760933

IUPACoxolan-2-ylmethyl 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoate;hydrochloride
SMILESC[C@@H](NC1CCCC(c2ccc(C(=O)OCC3CCCO3)cc2)C1)c1cccc2ccccc12.Cl
InChIInChI=1S/C30H35NO3.ClH/c1-21(28-13-5-8-23-7-2-3-12-29(23)28)31-26-10-4-9-25(19-26)22-14-16-24(17-15-22)30(32)34-20-27-11-6-18-33-27;/h2-3,5,7-8,12-17,21,25-27,31H,4,6,9-11,18-20H2,1H3;1H/t21-,25?,26?,27?;/m1./s1
InChIKeyGRLUWACJCVREPQ-PNVCMHRJSA-N
MW494.08 g/mol
LogP6.97
Rot. Bonds7

About oxolan-2-ylmethyl 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoate;hydrochloride

oxolan-2-ylmethyl 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoate;hydrochloride (PubChem CID 68760933) has the molecular formula C30H36ClNO3 and a molecular weight of 494.08 g/mol. Its IUPAC name is oxolan-2-ylmethyl 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoate;hydrochloride.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoate;hydrochloride
PubChem CID68760933
Molecular FormulaC30H36ClNO3
Molecular Weight494.08 g/mol
Exact Mass493.24
IUPAC Nameoxolan-2-ylmethyl 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoate;hydrochloride
SMILESC[C@@H](NC1CCCC(c2ccc(C(=O)OCC3CCCO3)cc2)C1)c1cccc2ccccc12.Cl
InChIInChI=1S/C30H35NO3.ClH/c1-21(28-13-5-8-23-7-2-3-12-29(23)28)31-26-10-4-9-25(19-26)22-14-16-24(17-15-22)30(32)34-20-27-11-6-18-33-27;/h2-3,5,7-8,12-17,21,25-27,31H,4,6,9-11,18-20H2,1H3;1H/t21-,25?,26?,27?;/m1./s1
InChIKeyGRLUWACJCVREPQ-PNVCMHRJSA-N
XLogP6.97
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.08
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoate;hydrochloride?
The IUPAC name of oxolan-2-ylmethyl 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoate;hydrochloride (CID 68760933) is oxolan-2-ylmethyl 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoate;hydrochloride.
What is the SMILES notation for oxolan-2-ylmethyl 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoate;hydrochloride?
The canonical SMILES for oxolan-2-ylmethyl 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoate;hydrochloride is C[C@@H](NC1CCCC(c2ccc(C(=O)OCC3CCCO3)cc2)C1)c1cccc2ccccc12.Cl.
What is the InChIKey of oxolan-2-ylmethyl 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoate;hydrochloride?
The InChIKey is GRLUWACJCVREPQ-PNVCMHRJSA-N. The full InChI is InChI=1S/C30H35NO3.ClH/c1-21(28-13-5-8-23-7-2-3-12-29(23)28)31-26-10-4-9-25(19-26)22-14-16-24(17-15-22)30(32)34-20-27-11-6-18-33-27;/h2-3,5,7-8,12-17,21,25-27,31H,4,6,9-11,18-20H2,1H3;1H/t21-,25?,26?,27?;/m1./s1.
What are the key properties of oxolan-2-ylmethyl 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoate;hydrochloride?
oxolan-2-ylmethyl 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoate;hydrochloride has a molecular weight of 494.08 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoate;hydrochloride is sourced from PubChem (CID 68760933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).