ethyl (2E)-2-[1-[amino(methyl)amino]propylidene]-20-chloro-16-(3-naphthalen-1-yloxypropyl)-9,14-diazatricyclo[12.6.1.017,21]henicosa-1(20),11,15,17(21),18-pentaene-15-carboxylate

C39H49ClN4O3 — CID 174022137

About ethyl (2E)-2-[1-[amino(methyl)amino]propylidene]-20-chloro-16-(3-naphthalen-1-yloxypropyl)-9,14-diazatricyclo[12.6.1.017,21]henicosa-1(20),11,15,17(21),18-pentaene-15-carboxylate

ethyl (2E)-2-[1-[amino(methyl)amino]propylidene]-20-chloro-16-(3-naphthalen-1-yloxypropyl)-9,14-diazatricyclo[12.6.1.017,21]henicosa-1(20),11,15,17(21),18-pentaene-15-carboxylate (PubChem CID 174022137) has the molecular formula C39H49ClN4O3 and a molecular weight of 657.30 g/mol. Its IUPAC name is ethyl (2E)-2-[1-[amino(methyl)amino]propylidene]-20-chloro-16-(3-naphthalen-1-yloxypropyl)-9,14-diazatricyclo[12.6.1.017,21]henicosa-1(20),11,15,17(21),18-pentaene-15-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-2-[1-[amino(methyl)amino]propylidene]-20-chloro-16-(3-naphthalen-1-yloxypropyl)-9,14-diazatricyclo[12.6.1.017,21]henicosa-1(20),11,15,17(21),18-pentaene-15-carboxylate
• PubChem CID: 174022137
• Molecular Formula: C39H49ClN4O3
• Molecular Weight: 657.30 g/mol
• Exact Mass: 656.35
• IUPAC Name: ethyl (2E)-2-[1-[amino(methyl)amino]propylidene]-20-chloro-16-(3-naphthalen-1-yloxypropyl)-9,14-diazatricyclo[12.6.1.017,21]henicosa-1(20),11,15,17(21),18-pentaene-15-carboxylate
• SMILES: CCOC(=O)c1c(CCCOc2cccc3ccccc23)c2ccc(Cl)c3c2n1CC=CCNCCCCCC/C3=C(/CC)N(C)N
• InChI: InChI=1S/C39H49ClN4O3/c1-4-34(43(3)41)32-19-8-6-7-11-24-42-25-12-13-26-44-37-31(22-23-33(40)36(32)37)30(38(44)39(45)46-5-2)20-15-27-47-35-21-14-17-28-16-9-10-18-29(28)35/h9-10,12-14,16-18,21-23,42H,4-8,11,15,19-20,24-27,41H2,1-3H3/b13-12?,34-32+
• InChIKey: HLJOFMCQLPINPO-PQBXNJSGSA-N
• XLogP: 8.67
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.30
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[1-[amino(methyl)amino]propylidene]-20-chloro-16-(3-naphthalen-1-yloxypropyl)-9,14-diazatricyclo[12.6.1.017,21]henicosa-1(20),11,15,17(21),18-pentaene-15-carboxylate?

The IUPAC name of ethyl (2E)-2-[1-[amino(methyl)amino]propylidene]-20-chloro-16-(3-naphthalen-1-yloxypropyl)-9,14-diazatricyclo[12.6.1.017,21]henicosa-1(20),11,15,17(21),18-pentaene-15-carboxylate (CID 174022137) is ethyl (2E)-2-[1-[amino(methyl)amino]propylidene]-20-chloro-16-(3-naphthalen-1-yloxypropyl)-9,14-diazatricyclo[12.6.1.017,21]henicosa-1(20),11,15,17(21),18-pentaene-15-carboxylate.

What is the SMILES notation for ethyl (2E)-2-[1-[amino(methyl)amino]propylidene]-20-chloro-16-(3-naphthalen-1-yloxypropyl)-9,14-diazatricyclo[12.6.1.017,21]henicosa-1(20),11,15,17(21),18-pentaene-15-carboxylate?

The canonical SMILES for ethyl (2E)-2-[1-[amino(methyl)amino]propylidene]-20-chloro-16-(3-naphthalen-1-yloxypropyl)-9,14-diazatricyclo[12.6.1.017,21]henicosa-1(20),11,15,17(21),18-pentaene-15-carboxylate is CCOC(=O)c1c(CCCOc2cccc3ccccc23)c2ccc(Cl)c3c2n1CC=CCNCCCCCC/C3=C(/CC)N(C)N.

What is the InChIKey of ethyl (2E)-2-[1-[amino(methyl)amino]propylidene]-20-chloro-16-(3-naphthalen-1-yloxypropyl)-9,14-diazatricyclo[12.6.1.017,21]henicosa-1(20),11,15,17(21),18-pentaene-15-carboxylate?

The InChIKey is HLJOFMCQLPINPO-PQBXNJSGSA-N. The full InChI is InChI=1S/C39H49ClN4O3/c1-4-34(43(3)41)32-19-8-6-7-11-24-42-25-12-13-26-44-37-31(22-23-33(40)36(32)37)30(38(44)39(45)46-5-2)20-15-27-47-35-21-14-17-28-16-9-10-18-29(28)35/h9-10,12-14,16-18,21-23,42H,4-8,11,15,19-20,24-27,41H2,1-3H3/b13-12?,34-32+.

What are the key properties of ethyl (2E)-2-[1-[amino(methyl)amino]propylidene]-20-chloro-16-(3-naphthalen-1-yloxypropyl)-9,14-diazatricyclo[12.6.1.017,21]henicosa-1(20),11,15,17(21),18-pentaene-15-carboxylate?

ethyl (2E)-2-[1-[amino(methyl)amino]propylidene]-20-chloro-16-(3-naphthalen-1-yloxypropyl)-9,14-diazatricyclo[12.6.1.017,21]henicosa-1(20),11,15,17(21),18-pentaene-15-carboxylate has a molecular weight of 657.30 g/mol, XLogP of 8.67, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[1-[amino(methyl)amino]propylidene]-20-chloro-16-(3-naphthalen-1-yloxypropyl)-9,14-diazatricyclo[12.6.1.017,21]henicosa-1(20),11,15,17(21),18-pentaene-15-carboxylate is sourced from PubChem (CID 174022137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).