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

C36H44N4O7 — CID 124862110

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

N-[(7R)-1,2,3-trimethoxy-10-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 124862110) has the molecular formula C36H44N4O7 and a molecular weight of 644.77 g/mol. Its IUPAC name is N-[(7R)-1,2,3-trimethoxy-10-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[(7R)-1,2,3-trimethoxy-10-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• PubChem CID: 124862110
• Molecular Formula: C36H44N4O7
• Molecular Weight: 644.77 g/mol
• Exact Mass: 644.32
• IUPAC Name: N-[(7R)-1,2,3-trimethoxy-10-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• SMILES: COc1ccc(N2CCN(C(=O)CCCNc3ccc4c(cc3=O)[C@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)CC2)cc1
• InChI: InChI=1S/C36H44N4O7/c1-23(41)38-29-14-8-24-21-32(45-3)35(46-4)36(47-5)34(24)27-13-15-30(31(42)22-28(27)29)37-16-6-7-33(43)40-19-17-39(18-20-40)25-9-11-26(44-2)12-10-25/h9-13,15,21-22,29H,6-8,14,16-20H2,1-5H3,(H,37,42)(H,38,41)/t29-/m1/s1
• InChIKey: LGTPUXVLDWDXDA-GDLZYMKVSA-N
• XLogP: 4.41
• TPSA: 118.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.77
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(7R)-1,2,3-trimethoxy-10-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 124862110) is N-[(7R)-1,2,3-trimethoxy-10-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]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-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The canonical SMILES for N-[(7R)-1,2,3-trimethoxy-10-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is COc1ccc(N2CCN(C(=O)CCCNc3ccc4c(cc3=O)[C@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)CC2)cc1.

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

The InChIKey is LGTPUXVLDWDXDA-GDLZYMKVSA-N. The full InChI is InChI=1S/C36H44N4O7/c1-23(41)38-29-14-8-24-21-32(45-3)35(46-4)36(47-5)34(24)27-13-15-30(31(42)22-28(27)29)37-16-6-7-33(43)40-19-17-39(18-20-40)25-9-11-26(44-2)12-10-25/h9-13,15,21-22,29H,6-8,14,16-20H2,1-5H3,(H,37,42)(H,38,41)/t29-/m1/s1.

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

N-[(7R)-1,2,3-trimethoxy-10-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 644.77 g/mol, XLogP of 4.41, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7R)-1,2,3-trimethoxy-10-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 124862110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).