methyl 2-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]acetate

C30H31ClN4O4 — CID 146999906

About methyl 2-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]acetate

methyl 2-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]acetate (PubChem CID 146999906) has the molecular formula C30H31ClN4O4 and a molecular weight of 547.06 g/mol. Its IUPAC name is methyl 2-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]acetate
• PubChem CID: 146999906
• Molecular Formula: C30H31ClN4O4
• Molecular Weight: 547.06 g/mol
• Exact Mass: 546.20
• IUPAC Name: methyl 2-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]acetate
• SMILES: COC(=O)Cc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N1CCC(c3cccc(Cl)c3)CC1=O)c1ncc-2[nH]1
• InChI: InChI=1S/C30H31ClN4O4/c1-39-29(38)15-19-10-11-23-24(14-19)33-27(36)9-4-2-3-8-26(30-32-18-25(23)34-30)35-13-12-21(17-28(35)37)20-6-5-7-22(31)16-20/h2-3,5-7,10-11,14,16,18,21,26H,4,8-9,12-13,15,17H2,1H3,(H,32,34)(H,33,36)/b3-2+/t21?,26-/m0/s1
• InChIKey: ARVIHABAMGQMFQ-NGRWXHIOSA-N
• XLogP: 5.57
• TPSA: 104.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.06
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]acetate?

The IUPAC name of methyl 2-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]acetate (CID 146999906) is methyl 2-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]acetate.

What is the SMILES notation for methyl 2-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]acetate?

The canonical SMILES for methyl 2-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]acetate is COC(=O)Cc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N1CCC(c3cccc(Cl)c3)CC1=O)c1ncc-2[nH]1.

What is the InChIKey of methyl 2-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]acetate?

The InChIKey is ARVIHABAMGQMFQ-NGRWXHIOSA-N. The full InChI is InChI=1S/C30H31ClN4O4/c1-39-29(38)15-19-10-11-23-24(14-19)33-27(36)9-4-2-3-8-26(30-32-18-25(23)34-30)35-13-12-21(17-28(35)37)20-6-5-7-22(31)16-20/h2-3,5-7,10-11,14,16,18,21,26H,4,8-9,12-13,15,17H2,1H3,(H,32,34)(H,33,36)/b3-2+/t21?,26-/m0/s1.

What are the key properties of methyl 2-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]acetate?

methyl 2-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]acetate has a molecular weight of 547.06 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]acetate is sourced from PubChem (CID 146999906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).