methyl 4-methoxy-3-[[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]amino]benzoate;hydrochloride

C34H37ClN2O4 — CID 68781435

IUPACmethyl 4-methoxy-3-[[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]amino]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(OC)c(NC(=O)c2ccc([C@H]3CCC[C@H](N[C@H](C)c4cccc5ccccc45)C3)cc2)c1.Cl
InChIInChI=1S/C34H36N2O4.ClH/c1-22(29-13-7-9-24-8-4-5-12-30(24)29)35-28-11-6-10-26(20-28)23-14-16-25(17-15-23)33(37)36-31-21-27(34(38)40-3)18-19-32(31)39-2;/h4-5,7-9,12-19,21-22,26,28,35H,6,10-11,20H2,1-3H3,(H,36,37);1H/t22-,26+,28+;/m1./s1
InChIKeyNPOHAEPVRFXVQI-SRYVKRMGSA-N
MW573.13 g/mol
LogP7.69
Rot. Bonds8

About methyl 4-methoxy-3-[[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]amino]benzoate;hydrochloride

methyl 4-methoxy-3-[[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]amino]benzoate;hydrochloride (PubChem CID 68781435) has the molecular formula C34H37ClN2O4 and a molecular weight of 573.13 g/mol. Its IUPAC name is methyl 4-methoxy-3-[[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]amino]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-methoxy-3-[[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]amino]benzoate;hydrochloride
PubChem CID68781435
Molecular FormulaC34H37ClN2O4
Molecular Weight573.13 g/mol
Exact Mass572.24
IUPAC Namemethyl 4-methoxy-3-[[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]amino]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(OC)c(NC(=O)c2ccc([C@H]3CCC[C@H](N[C@H](C)c4cccc5ccccc45)C3)cc2)c1.Cl
InChIInChI=1S/C34H36N2O4.ClH/c1-22(29-13-7-9-24-8-4-5-12-30(24)29)35-28-11-6-10-26(20-28)23-14-16-25(17-15-23)33(37)36-31-21-27(34(38)40-3)18-19-32(31)39-2;/h4-5,7-9,12-19,21-22,26,28,35H,6,10-11,20H2,1-3H3,(H,36,37);1H/t22-,26+,28+;/m1./s1
InChIKeyNPOHAEPVRFXVQI-SRYVKRMGSA-N
XLogP7.69
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.13
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-methoxy-3-[[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]amino]benzoate;hydrochloride 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 methyl 4-methoxy-3-[[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]amino]benzoate;hydrochloride?
The IUPAC name of methyl 4-methoxy-3-[[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]amino]benzoate;hydrochloride (CID 68781435) is methyl 4-methoxy-3-[[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]amino]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-methoxy-3-[[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]amino]benzoate;hydrochloride?
The canonical SMILES for methyl 4-methoxy-3-[[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]amino]benzoate;hydrochloride is COC(=O)c1ccc(OC)c(NC(=O)c2ccc([C@H]3CCC[C@H](N[C@H](C)c4cccc5ccccc45)C3)cc2)c1.Cl.
What is the InChIKey of methyl 4-methoxy-3-[[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]amino]benzoate;hydrochloride?
The InChIKey is NPOHAEPVRFXVQI-SRYVKRMGSA-N. The full InChI is InChI=1S/C34H36N2O4.ClH/c1-22(29-13-7-9-24-8-4-5-12-30(24)29)35-28-11-6-10-26(20-28)23-14-16-25(17-15-23)33(37)36-31-21-27(34(38)40-3)18-19-32(31)39-2;/h4-5,7-9,12-19,21-22,26,28,35H,6,10-11,20H2,1-3H3,(H,36,37);1H/t22-,26+,28+;/m1./s1.
What are the key properties of methyl 4-methoxy-3-[[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]amino]benzoate;hydrochloride?
methyl 4-methoxy-3-[[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]amino]benzoate;hydrochloride has a molecular weight of 573.13 g/mol, XLogP of 7.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-3-[[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]amino]benzoate;hydrochloride is sourced from PubChem (CID 68781435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).