2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1S)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetamide

C35H38N4O6 — CID 125122187

About 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1S)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetamide

2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1S)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetamide (PubChem CID 125122187) has the molecular formula C35H38N4O6 and a molecular weight of 610.71 g/mol. Its IUPAC name is 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1S)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1S)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetamide
• PubChem CID: 125122187
• Molecular Formula: C35H38N4O6
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.28
• IUPAC Name: 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1S)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N[C@H]3CCCc4c3[nH]c3ccccc43)c(=O)cc1[C@@H](NC(C)=O)CC2
• InChI: InChI=1S/C35H38N4O6/c1-19(40)37-26-14-12-20-16-30(43-2)34(44-3)35(45-4)32(20)22-13-15-27(29(41)17-24(22)26)36-18-31(42)38-28-11-7-9-23-21-8-5-6-10-25(21)39-33(23)28/h5-6,8,10,13,15-17,26,28,39H,7,9,11-12,14,18H2,1-4H3,(H,36,41)(H,37,40)(H,38,42)/t26-,28-/m0/s1
• InChIKey: FQMVWPNAIYJAOT-XCZPVHLTSA-N
• XLogP: 4.95
• TPSA: 130.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	4
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 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1S)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetamide?

The IUPAC name of 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1S)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetamide (CID 125122187) is 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1S)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetamide.

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

The canonical SMILES for 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1S)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N[C@H]3CCCc4c3[nH]c3ccccc43)c(=O)cc1[C@@H](NC(C)=O)CC2.

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

The InChIKey is FQMVWPNAIYJAOT-XCZPVHLTSA-N. The full InChI is InChI=1S/C35H38N4O6/c1-19(40)37-26-14-12-20-16-30(43-2)34(44-3)35(45-4)32(20)22-13-15-27(29(41)17-24(22)26)36-18-31(42)38-28-11-7-9-23-21-8-5-6-10-25(21)39-33(23)28/h5-6,8,10,13,15-17,26,28,39H,7,9,11-12,14,18H2,1-4H3,(H,36,41)(H,37,40)(H,38,42)/t26-,28-/m0/s1.

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

2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1S)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetamide has a molecular weight of 610.71 g/mol, XLogP of 4.95, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1S)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetamide is sourced from PubChem (CID 125122187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).