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

C35H39N5O6 — CID 163054961

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

N-[10-[[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 163054961) has the molecular formula C35H39N5O6 and a molecular weight of 625.73 g/mol. Its IUPAC name is N-[10-[[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[10-[[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• PubChem CID: 163054961
• Molecular Formula: C35H39N5O6
• Molecular Weight: 625.73 g/mol
• Exact Mass: 625.29
• IUPAC Name: N-[10-[[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)c(=O)cc1C(NC(C)=O)CC2
• InChI: InChI=1S/C35H39N5O6/c1-20(41)37-25-11-9-22-17-30(44-2)33(45-3)34(46-4)32(22)23-10-12-28(29(42)18-24(23)25)36-19-31(43)40-15-13-21(14-16-40)35-38-26-7-5-6-8-27(26)39-35/h5-8,10,12,17-18,21,25H,9,11,13-16,19H2,1-4H3,(H,36,42)(H,37,41)(H,38,39)
• InChIKey: ZGNARTZVSWEMMM-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 134.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.73
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[10-[[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 163054961) is N-[10-[[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

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

The canonical SMILES for N-[10-[[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)c(=O)cc1C(NC(C)=O)CC2.

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

The InChIKey is ZGNARTZVSWEMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O6/c1-20(41)37-25-11-9-22-17-30(44-2)33(45-3)34(46-4)32(22)23-10-12-28(29(42)18-24(23)25)36-19-31(43)40-15-13-21(14-16-40)35-38-26-7-5-6-8-27(26)39-35/h5-8,10,12,17-18,21,25H,9,11,13-16,19H2,1-4H3,(H,36,42)(H,37,41)(H,38,39).

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

N-[10-[[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 625.73 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[10-[[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 163054961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).