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

C36H44N4O6 — CID 124861298

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

(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1-benzylpiperidin-4-yl)propanamide (PubChem CID 124861298) has the molecular formula C36H44N4O6 and a molecular weight of 628.77 g/mol. Its IUPAC name is (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1-benzylpiperidin-4-yl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1-benzylpiperidin-4-yl)propanamide
• PubChem CID: 124861298
• Molecular Formula: C36H44N4O6
• Molecular Weight: 628.77 g/mol
• Exact Mass: 628.33
• IUPAC Name: (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1-benzylpiperidin-4-yl)propanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2
• InChI: InChI=1S/C36H44N4O6/c1-22(36(43)39-26-15-17-40(18-16-26)21-24-9-7-6-8-10-24)37-30-14-12-27-28(20-31(30)42)29(38-23(2)41)13-11-25-19-32(44-3)34(45-4)35(46-5)33(25)27/h6-10,12,14,19-20,22,26,29H,11,13,15-18,21H2,1-5H3,(H,37,42)(H,38,41)(H,39,43)/t22-,29+/m1/s1
• InChIKey: HFAOQNPXYHYLQK-MNNSJKJDSA-N
• XLogP: 4.44
• TPSA: 118.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.77
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1-benzylpiperidin-4-yl)propanamide (CID 124861298) is (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1-benzylpiperidin-4-yl)propanamide.

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

The canonical SMILES for (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1-benzylpiperidin-4-yl)propanamide is COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2.

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

The InChIKey is HFAOQNPXYHYLQK-MNNSJKJDSA-N. The full InChI is InChI=1S/C36H44N4O6/c1-22(36(43)39-26-15-17-40(18-16-26)21-24-9-7-6-8-10-24)37-30-14-12-27-28(20-31(30)42)29(38-23(2)41)13-11-25-19-32(44-3)34(45-4)35(46-5)33(25)27/h6-10,12,14,19-20,22,26,29H,11,13,15-18,21H2,1-5H3,(H,37,42)(H,38,41)(H,39,43)/t22-,29+/m1/s1.

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

(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1-benzylpiperidin-4-yl)propanamide has a molecular weight of 628.77 g/mol, XLogP of 4.44, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1-benzylpiperidin-4-yl)propanamide is sourced from PubChem (CID 124861298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).