2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(6-methoxy-3-pyridinyl)propanamide

C30H34N4O7 — CID 163087909

About 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(6-methoxy-3-pyridinyl)propanamide

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(6-methoxy-3-pyridinyl)propanamide (PubChem CID 163087909) has the molecular formula C30H34N4O7 and a molecular weight of 562.62 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]-N-(6-methoxy-3-pyridinyl)propanamide.

Molecular Properties

• Compound Name: 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(6-methoxy-3-pyridinyl)propanamide
• PubChem CID: 163087909
• Molecular Formula: C30H34N4O7
• Molecular Weight: 562.62 g/mol
• Exact Mass: 562.24
• IUPAC Name: 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(6-methoxy-3-pyridinyl)propanamide
• SMILES: COc1ccc(NC(=O)C(C)Nc2ccc3c(cc2=O)C(NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)cn1
• InChI: InChI=1S/C30H34N4O7/c1-16(30(37)34-19-8-12-26(39-4)31-15-19)32-23-11-9-20-21(14-24(23)36)22(33-17(2)35)10-7-18-13-25(38-3)28(40-5)29(41-6)27(18)20/h8-9,11-16,22H,7,10H2,1-6H3,(H,32,36)(H,33,35)(H,34,37)
• InChIKey: JFYVCENIBNUHRT-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 137.11 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	562.62
LogP ≤ 5	3.71
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]-N-(6-methoxy-3-pyridinyl)propanamide?

The IUPAC name of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(6-methoxy-3-pyridinyl)propanamide (CID 163087909) is 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(6-methoxy-3-pyridinyl)propanamide.

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]-N-(6-methoxy-3-pyridinyl)propanamide?

The canonical SMILES for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(6-methoxy-3-pyridinyl)propanamide is COc1ccc(NC(=O)C(C)Nc2ccc3c(cc2=O)C(NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)cn1.

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

The InChIKey is JFYVCENIBNUHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O7/c1-16(30(37)34-19-8-12-26(39-4)31-15-19)32-23-11-9-20-21(14-24(23)36)22(33-17(2)35)10-7-18-13-25(38-3)28(40-5)29(41-6)27(18)20/h8-9,11-16,22H,7,10H2,1-6H3,(H,32,36)(H,33,35)(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]-N-(6-methoxy-3-pyridinyl)propanamide?

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(6-methoxy-3-pyridinyl)propanamide has a molecular weight of 562.62 g/mol, XLogP of 3.71, 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]-N-(6-methoxy-3-pyridinyl)propanamide is sourced from PubChem (CID 163087909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).