1-[2-[2-[12-[[2-[2-[[(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]dodecylamino]-2-oxoethoxy]acetyl]-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide

C66H93ClN8O11 — CID 135305846

About 1-[2-[2-[12-[[2-[2-[[(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]dodecylamino]-2-oxoethoxy]acetyl]-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide

1-[2-[2-[12-[[2-[2-[[(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]dodecylamino]-2-oxoethoxy]acetyl]-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide (PubChem CID 135305846) has the molecular formula C66H93ClN8O11 and a molecular weight of 1209.97 g/mol. Its IUPAC name is 1-[2-[2-[12-[[2-[2-[[(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]dodecylamino]-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-[12-[[2-[2-[[(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]dodecylamino]-2-oxoethoxy]acetyl]-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
• PubChem CID: 135305846
• Molecular Formula: C66H93ClN8O11
• Molecular Weight: 1209.97 g/mol
• Exact Mass: 1208.67
• IUPAC Name: 1-[2-[2-[12-[[2-[2-[[(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]dodecylamino]-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)NCCCCCCCCCCCCNC(=O)COCC(=O)N[C@H]3CC[C@@]4(O)C5Cc6ccc(O)c7c6[C@@]4(CCN5C)[C@H]3O7)CC2)cc1Cl
• InChI: InChI=1S/C66H93ClN8O11/c1-45-14-20-51(40-52(45)67)75(32-13-31-73-33-23-47(24-34-73)38-46-15-17-48(18-16-46)63(68)81)64(82)49-25-35-74(36-26-49)59(80)44-85-42-57(78)70-30-12-10-8-6-4-3-5-7-9-11-29-69-56(77)41-84-43-58(79)71-53-22-27-66(83)55-39-50-19-21-54(76)61-60(50)65(66,62(53)86-61)28-37-72(55)2/h14-21,40,47,49,53,55,62,76,83H,3-13,22-39,41-44H2,1-2H3,(H2,68,81)(H,69,77)(H,70,78)(H,71,79)/t53-,55?,62-,65-,66+/m0/s1
• InChIKey: ONEHJLQMXFKPHD-WSWYKRBUSA-N
• XLogP: 6.50
• TPSA: 245.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1209.97
LogP ≤ 5	6.50
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-[12-[[2-[2-[[(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]dodecylamino]-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-[12-[[2-[2-[[(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]dodecylamino]-2-oxoethoxy]acetyl]-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide (CID 135305846) is 1-[2-[2-[12-[[2-[2-[[(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]dodecylamino]-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-[12-[[2-[2-[[(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]dodecylamino]-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-[12-[[2-[2-[[(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]dodecylamino]-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)NCCCCCCCCCCCCNC(=O)COCC(=O)N[C@H]3CC[C@@]4(O)C5Cc6ccc(O)c7c6[C@@]4(CCN5C)[C@H]3O7)CC2)cc1Cl.

What is the InChIKey of 1-[2-[2-[12-[[2-[2-[[(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]dodecylamino]-2-oxoethoxy]acetyl]-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide?

The InChIKey is ONEHJLQMXFKPHD-WSWYKRBUSA-N. The full InChI is InChI=1S/C66H93ClN8O11/c1-45-14-20-51(40-52(45)67)75(32-13-31-73-33-23-47(24-34-73)38-46-15-17-48(18-16-46)63(68)81)64(82)49-25-35-74(36-26-49)59(80)44-85-42-57(78)70-30-12-10-8-6-4-3-5-7-9-11-29-69-56(77)41-84-43-58(79)71-53-22-27-66(83)55-39-50-19-21-54(76)61-60(50)65(66,62(53)86-61)28-37-72(55)2/h14-21,40,47,49,53,55,62,76,83H,3-13,22-39,41-44H2,1-2H3,(H2,68,81)(H,69,77)(H,70,78)(H,71,79)/t53-,55?,62-,65-,66+/m0/s1.

What are the key properties of 1-[2-[2-[12-[[2-[2-[[(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]dodecylamino]-2-oxoethoxy]acetyl]-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide?

1-[2-[2-[12-[[2-[2-[[(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]dodecylamino]-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 1209.97 g/mol, XLogP of 6.50, 31 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[12-[[2-[2-[[(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]dodecylamino]-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 135305846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).