methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(2,3-dimethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C24H32N2O5 — CID 24747288

IUPACmethyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(2,3-dimethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)NC1CCCCC1
InChIInChI=1S/C24H32N2O5/c1-29-20-11-7-10-17(22(20)30-2)18-14-16-12-13-19(21(18)23(27)31-3)26(16)24(28)25-15-8-5-4-6-9-15/h7,10-11,15-16,19H,4-6,8-9,12-14H2,1-3H3,(H,25,28)/t16-,19+/m0/s1
InChIKeyHPSKZAGTUMPCAL-QFBILLFUSA-N
MW428.53 g/mol
LogP3.91
Rot. Bonds5

About methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(2,3-dimethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(2,3-dimethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 24747288) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(2,3-dimethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(2,3-dimethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID24747288
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Namemethyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(2,3-dimethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)NC1CCCCC1
InChIInChI=1S/C24H32N2O5/c1-29-20-11-7-10-17(22(20)30-2)18-14-16-12-13-19(21(18)23(27)31-3)26(16)24(28)25-15-8-5-4-6-9-15/h7,10-11,15-16,19H,4-6,8-9,12-14H2,1-3H3,(H,25,28)/t16-,19+/m0/s1
InChIKeyHPSKZAGTUMPCAL-QFBILLFUSA-N
XLogP3.91
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(2,3-dimethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068035
methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067910
methyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747186
[2-(cyclohexylamino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503827
(1S,3S,4S)-N-cyclohexyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 98136415
N-cyclopentyl-4-(2,6-dimethoxybenzoyl)piperazine-1-carboxamide
CID 110810749
N-[1-(cyclohexylmethyl)piperidin-4-yl]-2,3-dimethoxybenzamide
CID 24848457
methyl (1R,5S)-3-(4-acetylphenyl)-8-(propan-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067632
(2R)-N-cyclohexyl-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 95057885
N-cyclohexyl-4-methoxy-1H-indole-2-carboxamide
CID 110848909
N-cyclohexyl-3-(2,6-dimethoxyphenyl)propanamide
CID 100789356
N-cyclopentyl-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 17452485

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(2,3-dimethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(2,3-dimethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 24747288) is methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(2,3-dimethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(2,3-dimethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(2,3-dimethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)NC1CCCCC1.
What is the InChIKey of methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(2,3-dimethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is HPSKZAGTUMPCAL-QFBILLFUSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-29-20-11-7-10-17(22(20)30-2)18-14-16-12-13-19(21(18)23(27)31-3)26(16)24(28)25-15-8-5-4-6-9-15/h7,10-11,15-16,19H,4-6,8-9,12-14H2,1-3H3,(H,25,28)/t16-,19+/m0/s1.
What are the key properties of methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(2,3-dimethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(2,3-dimethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 428.53 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(2,3-dimethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 24747288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).