methyl (2S)-2-[(10S)-5-(4-chlorophenyl)-2,7-dimethyl-10-(2-oxopropoxymethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C29H35ClN2O5 — CID 158778355

About methyl (2S)-2-[(10S)-5-(4-chlorophenyl)-2,7-dimethyl-10-(2-oxopropoxymethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-[(10S)-5-(4-chlorophenyl)-2,7-dimethyl-10-(2-oxopropoxymethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 158778355) has the molecular formula C29H35ClN2O5 and a molecular weight of 527.06 g/mol. Its IUPAC name is methyl (2S)-2-[(10S)-5-(4-chlorophenyl)-2,7-dimethyl-10-(2-oxopropoxymethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(10S)-5-(4-chlorophenyl)-2,7-dimethyl-10-(2-oxopropoxymethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 158778355
• Molecular Formula: C29H35ClN2O5
• Molecular Weight: 527.06 g/mol
• Exact Mass: 526.22
• IUPAC Name: methyl (2S)-2-[(10S)-5-(4-chlorophenyl)-2,7-dimethyl-10-(2-oxopropoxymethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: COC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c3c(cc(C)n3C[C@@H](COCC(C)=O)N2)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C29H35ClN2O5/c1-16-12-22-24(19-8-10-20(30)11-9-19)23(27(28(34)35-7)37-29(4,5)6)18(3)25-26(22)32(16)13-21(31-25)15-36-14-17(2)33/h8-12,21,27,31H,13-15H2,1-7H3/t21-,27-/m0/s1
• InChIKey: KJOBQUWIPSNXFG-IDISGSTGSA-N
• XLogP: 6.01
• TPSA: 78.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.06
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(10S)-5-(4-chlorophenyl)-2,7-dimethyl-10-(2-oxopropoxymethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of methyl (2S)-2-[(10S)-5-(4-chlorophenyl)-2,7-dimethyl-10-(2-oxopropoxymethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 158778355) is methyl (2S)-2-[(10S)-5-(4-chlorophenyl)-2,7-dimethyl-10-(2-oxopropoxymethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for methyl (2S)-2-[(10S)-5-(4-chlorophenyl)-2,7-dimethyl-10-(2-oxopropoxymethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for methyl (2S)-2-[(10S)-5-(4-chlorophenyl)-2,7-dimethyl-10-(2-oxopropoxymethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c3c(cc(C)n3C[C@@H](COCC(C)=O)N2)c1-c1ccc(Cl)cc1.

What is the InChIKey of methyl (2S)-2-[(10S)-5-(4-chlorophenyl)-2,7-dimethyl-10-(2-oxopropoxymethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is KJOBQUWIPSNXFG-IDISGSTGSA-N. The full InChI is InChI=1S/C29H35ClN2O5/c1-16-12-22-24(19-8-10-20(30)11-9-19)23(27(28(34)35-7)37-29(4,5)6)18(3)25-26(22)32(16)13-21(31-25)15-36-14-17(2)33/h8-12,21,27,31H,13-15H2,1-7H3/t21-,27-/m0/s1.

What are the key properties of methyl (2S)-2-[(10S)-5-(4-chlorophenyl)-2,7-dimethyl-10-(2-oxopropoxymethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

methyl (2S)-2-[(10S)-5-(4-chlorophenyl)-2,7-dimethyl-10-(2-oxopropoxymethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 527.06 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(10S)-5-(4-chlorophenyl)-2,7-dimethyl-10-(2-oxopropoxymethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 158778355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).