6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]hexanamide

About 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]hexanamide

6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]hexanamide (PubChem CID 163088643) has the molecular formula C39H49N5O6 and a molecular weight of 683.85 g/mol. Its IUPAC name is 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]hexanamide.

Molecular Properties

Compound Name	6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]hexanamide
PubChem CID	163088643
Molecular Formula	C39H49N5O6
Molecular Weight	683.85 g/mol
Exact Mass	683.37
IUPAC Name	6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]hexanamide
SMILES	COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NCCc3nc4ccccc4n3C(C)C)c(=O)cc1C(NC(C)=O)CC2
InChI	InChI=1S/C39H49N5O6/c1-24(2)44-32-13-10-9-12-30(32)43-35(44)19-21-41-36(47)14-8-7-11-20-40-31-18-16-27-28(23-33(31)46)29(42-25(3)45)17-15-26-22-34(48-4)38(49-5)39(50-6)37(26)27/h9-10,12-13,16,18,22-24,29H,7-8,11,14-15,17,19-21H2,1-6H3,(H,40,46)(H,41,47)(H,42,45)
InChIKey	ZXHYDNUQPTXWEU-UHFFFAOYSA-N
XLogP	6.12
TPSA	132.81 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	15
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.85
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]hexanamide?

The IUPAC name of 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]hexanamide (CID 163088643) is 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]hexanamide.

What is the SMILES notation for 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]hexanamide?

The canonical SMILES for 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]hexanamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NCCc3nc4ccccc4n3C(C)C)c(=O)cc1C(NC(C)=O)CC2.

What is the InChIKey of 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]hexanamide?

The InChIKey is ZXHYDNUQPTXWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N5O6/c1-24(2)44-32-13-10-9-12-30(32)43-35(44)19-21-41-36(47)14-8-7-11-20-40-31-18-16-27-28(23-33(31)46)29(42-25(3)45)17-15-26-22-34(48-4)38(49-5)39(50-6)37(26)27/h9-10,12-13,16,18,22-24,29H,7-8,11,14-15,17,19-21H2,1-6H3,(H,40,46)(H,41,47)(H,42,45).

What are the key properties of 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]hexanamide?

6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]hexanamide has a molecular weight of 683.85 g/mol, XLogP of 6.12, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]hexanamide is sourced from PubChem (CID 163088643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).