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

C29H31ClN2O5 — CID 25068220

IUPACmethyl (1R,5S)-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+/m0/s1
InChIKeyZSMDPMVXPNVWLD-UKILVPOCSA-N
MW523.03 g/mol
LogP4.81
Rot. Bonds4

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

methyl (1R,5S)-3-(4-acetylphenyl)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25068220) has the molecular formula C29H31ClN2O5 and a molecular weight of 523.03 g/mol. Its IUPAC name is methyl (1R,5S)-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 (1R,5S)-3-(4-acetylphenyl)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25068220
Molecular FormulaC29H31ClN2O5
Molecular Weight523.03 g/mol
Exact Mass522.19
IUPAC Namemethyl (1R,5S)-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+/m0/s1
InChIKeyZSMDPMVXPNVWLD-UKILVPOCSA-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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-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 (1R,5S)-3-(4-acetylphenyl)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25068220) is methyl (1R,5S)-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 (1R,5S)-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 (1R,5S)-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 (1R,5S)-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-UKILVPOCSA-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+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(4-acetylphenyl)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-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 (1R,5S)-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 25068220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).