4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(1-methylbenzimidazol-2-yl)ethyl]butanamide

About 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(1-methylbenzimidazol-2-yl)ethyl]butanamide

4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(1-methylbenzimidazol-2-yl)ethyl]butanamide (PubChem CID 110209879) has the molecular formula C35H41N5O6 and a molecular weight of 627.74 g/mol. Its IUPAC name is 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(1-methylbenzimidazol-2-yl)ethyl]butanamide.

Molecular Properties

Compound Name	4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(1-methylbenzimidazol-2-yl)ethyl]butanamide
PubChem CID	110209879
Molecular Formula	C35H41N5O6
Molecular Weight	627.74 g/mol
Exact Mass	627.31
IUPAC Name	4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(1-methylbenzimidazol-2-yl)ethyl]butanamide
SMILES	COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NCCc3nc4ccccc4n3C)c(=O)cc1C(NC(C)=O)CC2
InChI	InChI=1S/C35H41N5O6/c1-21(41)38-25-14-12-22-19-30(44-3)34(45-4)35(46-5)33(22)23-13-15-27(29(42)20-24(23)25)36-17-8-11-32(43)37-18-16-31-39-26-9-6-7-10-28(26)40(31)2/h6-7,9-10,13,15,19-20,25H,8,11-12,14,16-18H2,1-5H3,(H,36,42)(H,37,43)(H,38,41)
InChIKey	CTADFOADAHPEEP-UHFFFAOYSA-N
XLogP	4.30
TPSA	132.81 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	12
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.74
LogP ≤ 5	4.30
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 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(1-methylbenzimidazol-2-yl)ethyl]butanamide?

The IUPAC name of 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(1-methylbenzimidazol-2-yl)ethyl]butanamide (CID 110209879) is 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(1-methylbenzimidazol-2-yl)ethyl]butanamide.

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

The canonical SMILES for 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(1-methylbenzimidazol-2-yl)ethyl]butanamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NCCc3nc4ccccc4n3C)c(=O)cc1C(NC(C)=O)CC2.

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

The InChIKey is CTADFOADAHPEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O6/c1-21(41)38-25-14-12-22-19-30(44-3)34(45-4)35(46-5)33(22)23-13-15-27(29(42)20-24(23)25)36-17-8-11-32(43)37-18-16-31-39-26-9-6-7-10-28(26)40(31)2/h6-7,9-10,13,15,19-20,25H,8,11-12,14,16-18H2,1-5H3,(H,36,42)(H,37,43)(H,38,41).

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

4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(1-methylbenzimidazol-2-yl)ethyl]butanamide has a molecular weight of 627.74 g/mol, XLogP of 4.30, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(1-methylbenzimidazol-2-yl)ethyl]butanamide is sourced from PubChem (CID 110209879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).