methyl (1S,2S,3R,4S)-3-[[4-cyano-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate

C37H38N2O7 — CID 170360264

IUPACmethyl (1S,2S,3R,4S)-3-[[4-cyano-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](NC(=O)c2cc(OC3CCC(C)(C(=O)OCc4cccc5ccccc45)CC3)c(C#N)cc2OC)[C@@H]2C=C[C@@H]1C2
InChIInChI=1S/C37H38N2O7/c1-37(36(42)45-21-25-9-6-8-22-7-4-5-10-28(22)25)15-13-27(14-16-37)46-30-19-29(31(43-2)18-26(30)20-38)34(40)39-33-24-12-11-23(17-24)32(33)35(41)44-3/h4-12,18-19,23-24,27,32-33H,13-17,21H2,1-3H3,(H,39,40)/t23-,24-,27?,32+,33-,37?/m1/s1
InChIKeyRKXMPQCJHNSKPE-DCODJNTNSA-N
MW622.72 g/mol
LogP5.88
Rot. Bonds9

About methyl (1S,2S,3R,4S)-3-[[4-cyano-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl (1S,2S,3R,4S)-3-[[4-cyano-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 170360264) has the molecular formula C37H38N2O7 and a molecular weight of 622.72 g/mol. Its IUPAC name is methyl (1S,2S,3R,4S)-3-[[4-cyano-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3R,4S)-3-[[4-cyano-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID170360264
Molecular FormulaC37H38N2O7
Molecular Weight622.72 g/mol
Exact Mass622.27
IUPAC Namemethyl (1S,2S,3R,4S)-3-[[4-cyano-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](NC(=O)c2cc(OC3CCC(C)(C(=O)OCc4cccc5ccccc45)CC3)c(C#N)cc2OC)[C@@H]2C=C[C@@H]1C2
InChIInChI=1S/C37H38N2O7/c1-37(36(42)45-21-25-9-6-8-22-7-4-5-10-28(22)25)15-13-27(14-16-37)46-30-19-29(31(43-2)18-26(30)20-38)34(40)39-33-24-12-11-23(17-24)32(33)35(41)44-3/h4-12,18-19,23-24,27,32-33H,13-17,21H2,1-3H3,(H,39,40)/t23-,24-,27?,32+,33-,37?/m1/s1
InChIKeyRKXMPQCJHNSKPE-DCODJNTNSA-N
XLogP5.88
TPSA123.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.72
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,2S,3R,4S)-3-[[4-cyano-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

naphthalen-1-ylmethyl 4-[2-cyano-5-[[(1R,2R,3S,4S)-3-(2,2-dimethylpropylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate
CID 169090181
methyl 3-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 167111107
naphthalen-1-ylmethyl 4-[5-[[(1R,2R,3S,4S)-3-[[(1S)-2,2-dimethylcyclopentyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxy-2-methylphenoxy]-1-methylcyclohexane-1-carboxylate
CID 170366107
naphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[(1-methoxycyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylate
CID 163396064
naphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.2]oct-5-enyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylate
CID 167398145
benzyl (1R,3S,4S)-3-[[4-fluoro-2-methoxy-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 163395099
4-[2-cyano-4-methoxy-5-[[(1S,2R,3S,4R)-3-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395572
4-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid
CID 163395808
iodo 2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxy-4-phosphanylbenzoate
CID 170359896
naphthalen-1-ylmethyl 4-[2-fluoro-5-[[2-hydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate
CID 169090193
2-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]-4-methylbenzoic acid
CID 167111094
tert-butyl (3S,4R)-4-[[4-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]-3-(methylcarbamoyl)piperidine-1-carboxylate
CID 167397975

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3R,4S)-3-[[4-cyano-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl (1S,2S,3R,4S)-3-[[4-cyano-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 170360264) is methyl (1S,2S,3R,4S)-3-[[4-cyano-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,3R,4S)-3-[[4-cyano-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl (1S,2S,3R,4S)-3-[[4-cyano-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)[C@@H]1[C@H](NC(=O)c2cc(OC3CCC(C)(C(=O)OCc4cccc5ccccc45)CC3)c(C#N)cc2OC)[C@@H]2C=C[C@@H]1C2.
What is the InChIKey of methyl (1S,2S,3R,4S)-3-[[4-cyano-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is RKXMPQCJHNSKPE-DCODJNTNSA-N. The full InChI is InChI=1S/C37H38N2O7/c1-37(36(42)45-21-25-9-6-8-22-7-4-5-10-28(22)25)15-13-27(14-16-37)46-30-19-29(31(43-2)18-26(30)20-38)34(40)39-33-24-12-11-23(17-24)32(33)35(41)44-3/h4-12,18-19,23-24,27,32-33H,13-17,21H2,1-3H3,(H,39,40)/t23-,24-,27?,32+,33-,37?/m1/s1.
What are the key properties of methyl (1S,2S,3R,4S)-3-[[4-cyano-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl (1S,2S,3R,4S)-3-[[4-cyano-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 622.72 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3R,4S)-3-[[4-cyano-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 170360264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).