N-[(7S)-1,2,3-trimethoxy-10-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

C34H40N4O7 — CID 75491172

About N-[(7S)-1,2,3-trimethoxy-10-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

N-[(7S)-1,2,3-trimethoxy-10-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 75491172) has the molecular formula C34H40N4O7 and a molecular weight of 616.72 g/mol. Its IUPAC name is N-[(7S)-1,2,3-trimethoxy-10-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[(7S)-1,2,3-trimethoxy-10-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• PubChem CID: 75491172
• Molecular Formula: C34H40N4O7
• Molecular Weight: 616.72 g/mol
• Exact Mass: 616.29
• IUPAC Name: N-[(7S)-1,2,3-trimethoxy-10-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• SMILES: COc1cccc(N2CCN(C(=O)CNc3ccc4c(cc3=O)[C@@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)CC2)c1
• InChI: InChI=1S/C34H40N4O7/c1-21(39)36-27-11-9-22-17-30(43-3)33(44-4)34(45-5)32(22)25-10-12-28(29(40)19-26(25)27)35-20-31(41)38-15-13-37(14-16-38)23-7-6-8-24(18-23)42-2/h6-8,10,12,17-19,27H,9,11,13-16,20H2,1-5H3,(H,35,40)(H,36,39)/t27-/m0/s1
• InChIKey: JBXJAKDSSOSTKE-MHZLTWQESA-N
• XLogP: 3.63
• TPSA: 118.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.72
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[(7S)-1,2,3-trimethoxy-10-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 75491172) is N-[(7S)-1,2,3-trimethoxy-10-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

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

The canonical SMILES for N-[(7S)-1,2,3-trimethoxy-10-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is COc1cccc(N2CCN(C(=O)CNc3ccc4c(cc3=O)[C@@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)CC2)c1.

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

The InChIKey is JBXJAKDSSOSTKE-MHZLTWQESA-N. The full InChI is InChI=1S/C34H40N4O7/c1-21(39)36-27-11-9-22-17-30(43-3)33(44-4)34(45-5)32(22)25-10-12-28(29(40)19-26(25)27)35-20-31(41)38-15-13-37(14-16-38)23-7-6-8-24(18-23)42-2/h6-8,10,12,17-19,27H,9,11,13-16,20H2,1-5H3,(H,35,40)(H,36,39)/t27-/m0/s1.

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

N-[(7S)-1,2,3-trimethoxy-10-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 616.72 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7S)-1,2,3-trimethoxy-10-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 75491172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).