N-[1,2,3-trimethoxy-9-oxo-10-[[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

C34H36N4O6 — CID 163088230

About N-[1,2,3-trimethoxy-9-oxo-10-[[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

N-[1,2,3-trimethoxy-9-oxo-10-[[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 163088230) has the molecular formula C34H36N4O6 and a molecular weight of 596.68 g/mol. Its IUPAC name is N-[1,2,3-trimethoxy-9-oxo-10-[[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[1,2,3-trimethoxy-9-oxo-10-[[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• PubChem CID: 163088230
• Molecular Formula: C34H36N4O6
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.26
• IUPAC Name: N-[1,2,3-trimethoxy-9-oxo-10-[[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N3CCc4[nH]c5ccccc5c4C3)c(=O)cc1C(NC(C)=O)CC2
• InChI: InChI=1S/C34H36N4O6/c1-19(39)36-26-11-9-20-15-30(42-2)33(43-3)34(44-4)32(20)22-10-12-28(29(40)16-23(22)26)35-17-31(41)38-14-13-27-24(18-38)21-7-5-6-8-25(21)37-27/h5-8,10,12,15-16,26,37H,9,11,13-14,17-18H2,1-4H3,(H,35,40)(H,36,39)
• InChIKey: TWXVWPZKTBPRIX-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 121.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1,2,3-trimethoxy-9-oxo-10-[[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The IUPAC name of N-[1,2,3-trimethoxy-9-oxo-10-[[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 163088230) is N-[1,2,3-trimethoxy-9-oxo-10-[[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

What is the SMILES notation for N-[1,2,3-trimethoxy-9-oxo-10-[[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The canonical SMILES for N-[1,2,3-trimethoxy-9-oxo-10-[[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N3CCc4[nH]c5ccccc5c4C3)c(=O)cc1C(NC(C)=O)CC2.

What is the InChIKey of N-[1,2,3-trimethoxy-9-oxo-10-[[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The InChIKey is TWXVWPZKTBPRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O6/c1-19(39)36-26-11-9-20-15-30(42-2)33(43-3)34(44-4)32(20)22-10-12-28(29(40)16-23(22)26)35-17-31(41)38-14-13-27-24(18-38)21-7-5-6-8-25(21)37-27/h5-8,10,12,15-16,26,37H,9,11,13-14,17-18H2,1-4H3,(H,35,40)(H,36,39).

What are the key properties of N-[1,2,3-trimethoxy-9-oxo-10-[[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

N-[1,2,3-trimethoxy-9-oxo-10-[[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 596.68 g/mol, XLogP of 4.34, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,2,3-trimethoxy-9-oxo-10-[[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 163088230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).