1-[2-[2-[10-[[2-[2-[[(4aS,7S,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]decylamino]-2-oxoethoxy]acetyl]-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide

C64H89ClN8O11 — CID 140898043

About 1-[2-[2-[10-[[2-[2-[[(4aS,7S,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]decylamino]-2-oxoethoxy]acetyl]-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide

1-[2-[2-[10-[[2-[2-[[(4aS,7S,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]decylamino]-2-oxoethoxy]acetyl]-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide (PubChem CID 140898043) has the molecular formula C64H89ClN8O11 and a molecular weight of 1181.91 g/mol. Its IUPAC name is 1-[2-[2-[10-[[2-[2-[[(4aS,7S,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]decylamino]-2-oxoethoxy]acetyl]-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[2-[10-[[2-[2-[[(4aS,7S,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]decylamino]-2-oxoethoxy]acetyl]-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
• PubChem CID: 140898043
• Molecular Formula: C64H89ClN8O11
• Molecular Weight: 1181.91 g/mol
• Exact Mass: 1180.63
• IUPAC Name: 1-[2-[2-[10-[[2-[2-[[(4aS,7S,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]decylamino]-2-oxoethoxy]acetyl]-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
• SMILES: Cc1ccc(N(CCCN2CCC(Cc3ccc(C(N)=O)cc3)CC2)C(=O)C2CCN(C(=O)COCC(=O)NCCCCCCCCCCNC(=O)COCC(=O)N[C@H]3CC[C@@]4(O)C5Cc6ccc(O)c7c6[C@@]4(CCN5C)C3O7)CC2)cc1Cl
• InChI: InChI=1S/C64H89ClN8O11/c1-43-12-18-49(38-50(43)65)73(30-11-29-71-31-21-45(22-32-71)36-44-13-15-46(16-14-44)61(66)79)62(80)47-23-33-72(34-24-47)57(78)42-83-40-55(76)68-28-10-8-6-4-3-5-7-9-27-67-54(75)39-82-41-56(77)69-51-20-25-64(81)53-37-48-17-19-52(74)59-58(48)63(64,60(51)84-59)26-35-70(53)2/h12-19,38,45,47,51,53,60,74,81H,3-11,20-37,39-42H2,1-2H3,(H2,66,79)(H,67,75)(H,68,76)(H,69,77)/t51-,53?,60?,63-,64+/m0/s1
• InChIKey: ZXUGWPIMVCFIBH-KJVJGKFWSA-N
• XLogP: 5.72
• TPSA: 245.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1181.91
LogP ≤ 5	5.72
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 1-[2-[2-[10-[[2-[2-[[(4aS,7S,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]decylamino]-2-oxoethoxy]acetyl]-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide?

The IUPAC name of 1-[2-[2-[10-[[2-[2-[[(4aS,7S,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]decylamino]-2-oxoethoxy]acetyl]-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide (CID 140898043) is 1-[2-[2-[10-[[2-[2-[[(4aS,7S,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]decylamino]-2-oxoethoxy]acetyl]-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide.

What is the SMILES notation for 1-[2-[2-[10-[[2-[2-[[(4aS,7S,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]decylamino]-2-oxoethoxy]acetyl]-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide?

The canonical SMILES for 1-[2-[2-[10-[[2-[2-[[(4aS,7S,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]decylamino]-2-oxoethoxy]acetyl]-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide is Cc1ccc(N(CCCN2CCC(Cc3ccc(C(N)=O)cc3)CC2)C(=O)C2CCN(C(=O)COCC(=O)NCCCCCCCCCCNC(=O)COCC(=O)N[C@H]3CC[C@@]4(O)C5Cc6ccc(O)c7c6[C@@]4(CCN5C)C3O7)CC2)cc1Cl.

What is the InChIKey of 1-[2-[2-[10-[[2-[2-[[(4aS,7S,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]decylamino]-2-oxoethoxy]acetyl]-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide?

The InChIKey is ZXUGWPIMVCFIBH-KJVJGKFWSA-N. The full InChI is InChI=1S/C64H89ClN8O11/c1-43-12-18-49(38-50(43)65)73(30-11-29-71-31-21-45(22-32-71)36-44-13-15-46(16-14-44)61(66)79)62(80)47-23-33-72(34-24-47)57(78)42-83-40-55(76)68-28-10-8-6-4-3-5-7-9-27-67-54(75)39-82-41-56(77)69-51-20-25-64(81)53-37-48-17-19-52(74)59-58(48)63(64,60(51)84-59)26-35-70(53)2/h12-19,38,45,47,51,53,60,74,81H,3-11,20-37,39-42H2,1-2H3,(H2,66,79)(H,67,75)(H,68,76)(H,69,77)/t51-,53?,60?,63-,64+/m0/s1.

What are the key properties of 1-[2-[2-[10-[[2-[2-[[(4aS,7S,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]decylamino]-2-oxoethoxy]acetyl]-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide?

1-[2-[2-[10-[[2-[2-[[(4aS,7S,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]decylamino]-2-oxoethoxy]acetyl]-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide has a molecular weight of 1181.91 g/mol, XLogP of 5.72, 29 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[10-[[2-[2-[[(4aS,7S,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]decylamino]-2-oxoethoxy]acetyl]-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 140898043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).