N-[(7R)-1,2,3-trimethoxy-10-[[(2R)-4-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

C40H50N4O6 — CID 124906592

About N-[(7R)-1,2,3-trimethoxy-10-[[(2R)-4-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

N-[(7R)-1,2,3-trimethoxy-10-[[(2R)-4-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 124906592) has the molecular formula C40H50N4O6 and a molecular weight of 682.86 g/mol. Its IUPAC name is N-[(7R)-1,2,3-trimethoxy-10-[[(2R)-4-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[(7R)-1,2,3-trimethoxy-10-[[(2R)-4-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• PubChem CID: 124906592
• Molecular Formula: C40H50N4O6
• Molecular Weight: 682.86 g/mol
• Exact Mass: 682.37
• IUPAC Name: N-[(7R)-1,2,3-trimethoxy-10-[[(2R)-4-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CC(C)C)C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c(=O)cc1[C@H](NC(C)=O)CC2
• InChI: InChI=1S/C40H50N4O6/c1-26(2)23-34(40(47)44-21-19-43(20-22-44)18-10-13-28-11-8-7-9-12-28)42-33-17-15-30-31(25-35(33)46)32(41-27(3)45)16-14-29-24-36(48-4)38(49-5)39(50-6)37(29)30/h7-13,15,17,24-26,32,34H,14,16,18-23H2,1-6H3,(H,41,45)(H,42,46)/b13-10+/t32-,34-/m1/s1
• InChIKey: PUNDABIJUWIAES-GUVCTDHGSA-N
• XLogP: 5.55
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.86
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(7R)-1,2,3-trimethoxy-10-[[(2R)-4-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The IUPAC name of N-[(7R)-1,2,3-trimethoxy-10-[[(2R)-4-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 124906592) is N-[(7R)-1,2,3-trimethoxy-10-[[(2R)-4-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

What is the SMILES notation for N-[(7R)-1,2,3-trimethoxy-10-[[(2R)-4-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The canonical SMILES for N-[(7R)-1,2,3-trimethoxy-10-[[(2R)-4-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CC(C)C)C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c(=O)cc1[C@H](NC(C)=O)CC2.

What is the InChIKey of N-[(7R)-1,2,3-trimethoxy-10-[[(2R)-4-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The InChIKey is PUNDABIJUWIAES-GUVCTDHGSA-N. The full InChI is InChI=1S/C40H50N4O6/c1-26(2)23-34(40(47)44-21-19-43(20-22-44)18-10-13-28-11-8-7-9-12-28)42-33-17-15-30-31(25-35(33)46)32(41-27(3)45)16-14-29-24-36(48-4)38(49-5)39(50-6)37(29)30/h7-13,15,17,24-26,32,34H,14,16,18-23H2,1-6H3,(H,41,45)(H,42,46)/b13-10+/t32-,34-/m1/s1.

What are the key properties of N-[(7R)-1,2,3-trimethoxy-10-[[(2R)-4-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

N-[(7R)-1,2,3-trimethoxy-10-[[(2R)-4-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 682.86 g/mol, XLogP of 5.55, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7R)-1,2,3-trimethoxy-10-[[(2R)-4-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 124906592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).