methyl (1S,5R)-3-(4-acetylphenyl)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C29H31ClN2O5 — CID 102035473

IUPACmethyl (1S,5R)-3-(4-acetylphenyl)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@H]2CC[C@@H]1N2C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H31ClN2O5/c1-18(33)19-3-5-20(6-4-19)24-17-23-11-12-25(26(24)27(34)37-2)32(23)28(35)31-15-13-29(36,14-16-31)21-7-9-22(30)10-8-21/h3-10,23,25,36H,11-17H2,1-2H3/t23-,25+/m1/s1
InChIKeyZSMDPMVXPNVWLD-NOZRDPDXSA-N
MW523.03 g/mol
LogP4.81
Rot. Bonds4

About methyl (1S,5R)-3-(4-acetylphenyl)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl (1S,5R)-3-(4-acetylphenyl)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 102035473) has the molecular formula C29H31ClN2O5 and a molecular weight of 523.03 g/mol. Its IUPAC name is methyl (1S,5R)-3-(4-acetylphenyl)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R)-3-(4-acetylphenyl)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID102035473
Molecular FormulaC29H31ClN2O5
Molecular Weight523.03 g/mol
Exact Mass522.19
IUPAC Namemethyl (1S,5R)-3-(4-acetylphenyl)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@H]2CC[C@@H]1N2C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H31ClN2O5/c1-18(33)19-3-5-20(6-4-19)24-17-23-11-12-25(26(24)27(34)37-2)32(23)28(35)31-15-13-29(36,14-16-31)21-7-9-22(30)10-8-21/h3-10,23,25,36H,11-17H2,1-2H3/t23-,25+/m1/s1
InChIKeyZSMDPMVXPNVWLD-NOZRDPDXSA-N
XLogP4.81
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.03
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1S,5R)-3-(4-acetylphenyl)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

(1R,5S)-methyl 8-(4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl)-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067581
(1R,5S)-methyl 3-(4-acetylphenyl)-8-(4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068220
(1R,5S)-methyl 3-(4-chloro-3-(trifluoromethyl)phenyl)-8-(4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068429
Methyl 8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 73756512
Methyl 3-(4-acetylphenyl)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 73756744
4-[[(2S,5R)-5-[(1R)-1-(4-chlorophenyl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid
CID 122489253
Methyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 3373046
4-[[6-(4-Chlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
CID 5461462
methyl 4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 5807130

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R)-3-(4-acetylphenyl)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1S,5R)-3-(4-acetylphenyl)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 102035473) is methyl (1S,5R)-3-(4-acetylphenyl)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,5R)-3-(4-acetylphenyl)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1S,5R)-3-(4-acetylphenyl)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@H]2CC[C@@H]1N2C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1.
What is the InChIKey of methyl (1S,5R)-3-(4-acetylphenyl)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is ZSMDPMVXPNVWLD-NOZRDPDXSA-N. The full InChI is InChI=1S/C29H31ClN2O5/c1-18(33)19-3-5-20(6-4-19)24-17-23-11-12-25(26(24)27(34)37-2)32(23)28(35)31-15-13-29(36,14-16-31)21-7-9-22(30)10-8-21/h3-10,23,25,36H,11-17H2,1-2H3/t23-,25+/m1/s1.
What are the key properties of methyl (1S,5R)-3-(4-acetylphenyl)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1S,5R)-3-(4-acetylphenyl)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 523.03 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R)-3-(4-acetylphenyl)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 102035473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).