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

C27H29ClN2O5 — CID 145197277

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

methyl 2-[(10S)-5-(4-chlorophenyl)-10-[1-(2-ethoxy-2-oxoethoxy)ethenyl]-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate (PubChem CID 145197277) has the molecular formula C27H29ClN2O5 and a molecular weight of 496.99 g/mol. Its IUPAC name is methyl 2-[(10S)-5-(4-chlorophenyl)-10-[1-(2-ethoxy-2-oxoethoxy)ethenyl]-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(10S)-5-(4-chlorophenyl)-10-[1-(2-ethoxy-2-oxoethoxy)ethenyl]-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate
• PubChem CID: 145197277
• Molecular Formula: C27H29ClN2O5
• Molecular Weight: 496.99 g/mol
• Exact Mass: 496.18
• IUPAC Name: methyl 2-[(10S)-5-(4-chlorophenyl)-10-[1-(2-ethoxy-2-oxoethoxy)ethenyl]-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate
• SMILES: C=C(OCC(=O)OCC)[C@@H]1Cn2c(C)cc3c(-c4ccc(Cl)cc4)c(CC(=O)OC)c(C)c(c32)N1
• InChI: InChI=1S/C27H29ClN2O5/c1-6-34-24(32)14-35-17(4)22-13-30-15(2)11-21-25(18-7-9-19(28)10-8-18)20(12-23(31)33-5)16(3)26(29-22)27(21)30/h7-11,22,29H,4,6,12-14H2,1-3,5H3/t22-/m0/s1
• InChIKey: VCVFZXRGIGFCMN-QFIPXVFZSA-N
• XLogP: 5.18
• TPSA: 78.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.99
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(10S)-5-(4-chlorophenyl)-10-[1-(2-ethoxy-2-oxoethoxy)ethenyl]-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate (CID 145197277) is methyl 2-[(10S)-5-(4-chlorophenyl)-10-[1-(2-ethoxy-2-oxoethoxy)ethenyl]-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate.

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

The canonical SMILES for methyl 2-[(10S)-5-(4-chlorophenyl)-10-[1-(2-ethoxy-2-oxoethoxy)ethenyl]-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate is C=C(OCC(=O)OCC)[C@@H]1Cn2c(C)cc3c(-c4ccc(Cl)cc4)c(CC(=O)OC)c(C)c(c32)N1.

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

The InChIKey is VCVFZXRGIGFCMN-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H29ClN2O5/c1-6-34-24(32)14-35-17(4)22-13-30-15(2)11-21-25(18-7-9-19(28)10-8-18)20(12-23(31)33-5)16(3)26(29-22)27(21)30/h7-11,22,29H,4,6,12-14H2,1-3,5H3/t22-/m0/s1.

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

methyl 2-[(10S)-5-(4-chlorophenyl)-10-[1-(2-ethoxy-2-oxoethoxy)ethenyl]-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate has a molecular weight of 496.99 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(10S)-5-(4-chlorophenyl)-10-[1-(2-ethoxy-2-oxoethoxy)ethenyl]-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate is sourced from PubChem (CID 145197277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).