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

C30H29ClN2O4 — CID 46904767

IUPACmethyl (1R,5S)-8-[(4-chlorophenyl)methylcarbamoyl]-3-(4-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(OCc3ccccc3)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C30H29ClN2O4/c1-36-29(34)28-26(22-9-14-25(15-10-22)37-19-21-5-3-2-4-6-21)17-24-13-16-27(28)33(24)30(35)32-18-20-7-11-23(31)12-8-20/h2-12,14-15,24,27H,13,16-19H2,1H3,(H,32,35)/t24-,27+/m0/s1
InChIKeyKGMBLOUXFAXGHE-RPLLCQBOSA-N
MW517.03 g/mol
LogP5.99
Rot. Bonds7

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

methyl (1R,5S)-8-[(4-chlorophenyl)methylcarbamoyl]-3-(4-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 46904767) has the molecular formula C30H29ClN2O4 and a molecular weight of 517.03 g/mol. Its IUPAC name is methyl (1R,5S)-8-[(4-chlorophenyl)methylcarbamoyl]-3-(4-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-8-[(4-chlorophenyl)methylcarbamoyl]-3-(4-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID46904767
Molecular FormulaC30H29ClN2O4
Molecular Weight517.03 g/mol
Exact Mass516.18
IUPAC Namemethyl (1R,5S)-8-[(4-chlorophenyl)methylcarbamoyl]-3-(4-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(OCc3ccccc3)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C30H29ClN2O4/c1-36-29(34)28-26(22-9-14-25(15-10-22)37-19-21-5-3-2-4-6-21)17-24-13-16-27(28)33(24)30(35)32-18-20-7-11-23(31)12-8-20/h2-12,14-15,24,27H,13,16-19H2,1H3,(H,32,35)/t24-,27+/m0/s1
InChIKeyKGMBLOUXFAXGHE-RPLLCQBOSA-N
XLogP5.99
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.03
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-8-[(4-chlorophenyl)methylcarbamoyl]-3-(4-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-8-[(4-chlorophenyl)methylcarbamoyl]-3-(4-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 46904767) is methyl (1R,5S)-8-[(4-chlorophenyl)methylcarbamoyl]-3-(4-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-8-[(4-chlorophenyl)methylcarbamoyl]-3-(4-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-8-[(4-chlorophenyl)methylcarbamoyl]-3-(4-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc(OCc3ccccc3)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of methyl (1R,5S)-8-[(4-chlorophenyl)methylcarbamoyl]-3-(4-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is KGMBLOUXFAXGHE-RPLLCQBOSA-N. The full InChI is InChI=1S/C30H29ClN2O4/c1-36-29(34)28-26(22-9-14-25(15-10-22)37-19-21-5-3-2-4-6-21)17-24-13-16-27(28)33(24)30(35)32-18-20-7-11-23(31)12-8-20/h2-12,14-15,24,27H,13,16-19H2,1H3,(H,32,35)/t24-,27+/m0/s1.
What are the key properties of methyl (1R,5S)-8-[(4-chlorophenyl)methylcarbamoyl]-3-(4-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-8-[(4-chlorophenyl)methylcarbamoyl]-3-(4-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 517.03 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-8-[(4-chlorophenyl)methylcarbamoyl]-3-(4-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 46904767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).