N-[1-[2-[2-[6-[[2-[2-[[(4R,4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]hexylamino]-2-oxoethoxy]acetyl]piperidin-4-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide

C53H63Cl3N8O10 — CID 71746968

About N-[1-[2-[2-[6-[[2-[2-[[(4R,4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]hexylamino]-2-oxoethoxy]acetyl]piperidin-4-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide

N-[1-[2-[2-[6-[[2-[2-[[(4R,4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]hexylamino]-2-oxoethoxy]acetyl]piperidin-4-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide (PubChem CID 71746968) has the molecular formula C53H63Cl3N8O10 and a molecular weight of 1078.49 g/mol. Its IUPAC name is N-[1-[2-[2-[6-[[2-[2-[[(4R,4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]hexylamino]-2-oxoethoxy]acetyl]piperidin-4-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[2-[2-[6-[[2-[2-[[(4R,4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]hexylamino]-2-oxoethoxy]acetyl]piperidin-4-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
• PubChem CID: 71746968
• Molecular Formula: C53H63Cl3N8O10
• Molecular Weight: 1078.49 g/mol
• Exact Mass: 1076.37
• IUPAC Name: N-[1-[2-[2-[6-[[2-[2-[[(4R,4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]hexylamino]-2-oxoethoxy]acetyl]piperidin-4-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
• SMILES: Cc1c(C(=O)NC2CCN(C(=O)COCC(=O)NCCCCCCNC(=O)COCC(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5C)[C@H]3O7)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C53H63Cl3N8O10/c1-31-47(61-64(39-13-12-35(55)26-37(39)56)48(31)32-7-10-34(54)11-8-32)51(70)59-36-16-22-63(23-17-36)45(69)30-73-28-43(67)58-21-6-4-3-5-20-57-42(66)27-72-29-44(68)60-38-15-18-53(71)41-25-33-9-14-40(65)49-46(33)52(53,50(38)74-49)19-24-62(41)2/h7-14,26,36,38,41,50,65,71H,3-6,15-25,27-30H2,1-2H3,(H,57,66)(H,58,67)(H,59,70)(H,60,68)/t38-,41+,50-,52-,53+/m0/s1
• InChIKey: JYJRMYBSYRNJPJ-UTAPOLOESA-N
• XLogP: 5.03
• TPSA: 225.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1078.49
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[2-[6-[[2-[2-[[(4R,4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]hexylamino]-2-oxoethoxy]acetyl]piperidin-4-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?

The IUPAC name of N-[1-[2-[2-[6-[[2-[2-[[(4R,4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]hexylamino]-2-oxoethoxy]acetyl]piperidin-4-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide (CID 71746968) is N-[1-[2-[2-[6-[[2-[2-[[(4R,4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]hexylamino]-2-oxoethoxy]acetyl]piperidin-4-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[1-[2-[2-[6-[[2-[2-[[(4R,4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]hexylamino]-2-oxoethoxy]acetyl]piperidin-4-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[1-[2-[2-[6-[[2-[2-[[(4R,4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]hexylamino]-2-oxoethoxy]acetyl]piperidin-4-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide is Cc1c(C(=O)NC2CCN(C(=O)COCC(=O)NCCCCCCNC(=O)COCC(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5C)[C@H]3O7)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.

What is the InChIKey of N-[1-[2-[2-[6-[[2-[2-[[(4R,4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]hexylamino]-2-oxoethoxy]acetyl]piperidin-4-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?

The InChIKey is JYJRMYBSYRNJPJ-UTAPOLOESA-N. The full InChI is InChI=1S/C53H63Cl3N8O10/c1-31-47(61-64(39-13-12-35(55)26-37(39)56)48(31)32-7-10-34(54)11-8-32)51(70)59-36-16-22-63(23-17-36)45(69)30-73-28-43(67)58-21-6-4-3-5-20-57-42(66)27-72-29-44(68)60-38-15-18-53(71)41-25-33-9-14-40(65)49-46(33)52(53,50(38)74-49)19-24-62(41)2/h7-14,26,36,38,41,50,65,71H,3-6,15-25,27-30H2,1-2H3,(H,57,66)(H,58,67)(H,59,70)(H,60,68)/t38-,41+,50-,52-,53+/m0/s1.

What are the key properties of N-[1-[2-[2-[6-[[2-[2-[[(4R,4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]hexylamino]-2-oxoethoxy]acetyl]piperidin-4-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?

N-[1-[2-[2-[6-[[2-[2-[[(4R,4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]hexylamino]-2-oxoethoxy]acetyl]piperidin-4-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide has a molecular weight of 1078.49 g/mol, XLogP of 5.03, 20 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[2-[6-[[2-[2-[[(4R,4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]hexylamino]-2-oxoethoxy]acetyl]piperidin-4-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71746968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).