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

C30H37N5O6 — CID 163088126

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

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-(1-methylpyrazol-4-yl)butanamide (PubChem CID 163088126) has the molecular formula C30H37N5O6 and a molecular weight of 563.66 g/mol. Its IUPAC name is 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-(1-methylpyrazol-4-yl)butanamide.

Molecular Properties

• Compound Name: 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-(1-methylpyrazol-4-yl)butanamide
• PubChem CID: 163088126
• Molecular Formula: C30H37N5O6
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.27
• IUPAC Name: 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-(1-methylpyrazol-4-yl)butanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NC(C(=O)Nc3cnn(C)c3)C(C)C)c(=O)cc1C(NC(C)=O)CC2
• InChI: InChI=1S/C30H37N5O6/c1-16(2)27(30(38)33-19-14-31-35(4)15-19)34-23-11-9-20-21(13-24(23)37)22(32-17(3)36)10-8-18-12-25(39-5)28(40-6)29(41-7)26(18)20/h9,11-16,22,27H,8,10H2,1-7H3,(H,32,36)(H,33,38)(H,34,37)
• InChIKey: YMPPTGOPNSUSIE-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 132.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-(1-methylpyrazol-4-yl)butanamide (CID 163088126) is 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-(1-methylpyrazol-4-yl)butanamide.

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

The canonical SMILES for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-(1-methylpyrazol-4-yl)butanamide is COc1cc2c(c(OC)c1OC)-c1ccc(NC(C(=O)Nc3cnn(C)c3)C(C)C)c(=O)cc1C(NC(C)=O)CC2.

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

The InChIKey is YMPPTGOPNSUSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O6/c1-16(2)27(30(38)33-19-14-31-35(4)15-19)34-23-11-9-20-21(13-24(23)37)22(32-17(3)36)10-8-18-12-25(39-5)28(40-6)29(41-7)26(18)20/h9,11-16,22,27H,8,10H2,1-7H3,(H,32,36)(H,33,38)(H,34,37).

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

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-(1-methylpyrazol-4-yl)butanamide has a molecular weight of 563.66 g/mol, XLogP of 3.67, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-(1-methylpyrazol-4-yl)butanamide is sourced from PubChem (CID 163088126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).