4-[[4-[[2-[2-[5-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]-2,6-dimethylphenyl]-piperidin-4-ylidenemethyl]-N,N-diethylbenzamide;hydrochloride

C58H78ClN7O10 — CID 71449360

About 4-[[4-[[2-[2-[5-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]-2,6-dimethylphenyl]-piperidin-4-ylidenemethyl]-N,N-diethylbenzamide;hydrochloride

4-[[4-[[2-[2-[5-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]-2,6-dimethylphenyl]-piperidin-4-ylidenemethyl]-N,N-diethylbenzamide;hydrochloride (PubChem CID 71449360) has the molecular formula C58H78ClN7O10 and a molecular weight of 1068.75 g/mol. Its IUPAC name is 4-[[4-[[2-[2-[5-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]-2,6-dimethylphenyl]-piperidin-4-ylidenemethyl]-N,N-diethylbenzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[[4-[[2-[2-[5-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]-2,6-dimethylphenyl]-piperidin-4-ylidenemethyl]-N,N-diethylbenzamide;hydrochloride
• PubChem CID: 71449360
• Molecular Formula: C58H78ClN7O10
• Molecular Weight: 1068.75 g/mol
• Exact Mass: 1067.55
• IUPAC Name: 4-[[4-[[2-[2-[5-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]-2,6-dimethylphenyl]-piperidin-4-ylidenemethyl]-N,N-diethylbenzamide;hydrochloride
• SMILES: CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2c(C)cc(NC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)N[C@@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)cc2C)cc1.Cl
• InChI: InChI=1S/C58H77N7O10.ClH/c1-5-64(6-2)56(71)41-14-12-39(13-15-41)52(40-19-25-59-26-20-40)51-36(3)28-43(29-37(51)4)62-49(69)34-73-32-47(67)60-23-8-7-9-24-61-48(68)33-74-35-50(70)63-44-18-21-58(72)46-30-42-16-17-45(66)54-53(42)57(58,55(44)75-54)22-27-65(46)31-38-10-11-38;/h12-17,28-29,38,44,46,55,59,66,72H,5-11,18-27,30-35H2,1-4H3,(H,60,67)(H,61,68)(H,62,69)(H,63,70);1H/t44-,46-,55+,57+,58-;/m1./s1
• InChIKey: VFWCHEVUIOLGKL-PVDQMAJASA-N
• XLogP: 5.22
• TPSA: 220.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1068.75
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[2-[2-[5-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]-2,6-dimethylphenyl]-piperidin-4-ylidenemethyl]-N,N-diethylbenzamide;hydrochloride?

The IUPAC name of 4-[[4-[[2-[2-[5-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]-2,6-dimethylphenyl]-piperidin-4-ylidenemethyl]-N,N-diethylbenzamide;hydrochloride (CID 71449360) is 4-[[4-[[2-[2-[5-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]-2,6-dimethylphenyl]-piperidin-4-ylidenemethyl]-N,N-diethylbenzamide;hydrochloride.

What is the SMILES notation for 4-[[4-[[2-[2-[5-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]-2,6-dimethylphenyl]-piperidin-4-ylidenemethyl]-N,N-diethylbenzamide;hydrochloride?

The canonical SMILES for 4-[[4-[[2-[2-[5-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]-2,6-dimethylphenyl]-piperidin-4-ylidenemethyl]-N,N-diethylbenzamide;hydrochloride is CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2c(C)cc(NC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)N[C@@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)cc2C)cc1.Cl.

What is the InChIKey of 4-[[4-[[2-[2-[5-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]-2,6-dimethylphenyl]-piperidin-4-ylidenemethyl]-N,N-diethylbenzamide;hydrochloride?

The InChIKey is VFWCHEVUIOLGKL-PVDQMAJASA-N. The full InChI is InChI=1S/C58H77N7O10.ClH/c1-5-64(6-2)56(71)41-14-12-39(13-15-41)52(40-19-25-59-26-20-40)51-36(3)28-43(29-37(51)4)62-49(69)34-73-32-47(67)60-23-8-7-9-24-61-48(68)33-74-35-50(70)63-44-18-21-58(72)46-30-42-16-17-45(66)54-53(42)57(58,55(44)75-54)22-27-65(46)31-38-10-11-38;/h12-17,28-29,38,44,46,55,59,66,72H,5-11,18-27,30-35H2,1-4H3,(H,60,67)(H,61,68)(H,62,69)(H,63,70);1H/t44-,46-,55+,57+,58-;/m1./s1.

What are the key properties of 4-[[4-[[2-[2-[5-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]-2,6-dimethylphenyl]-piperidin-4-ylidenemethyl]-N,N-diethylbenzamide;hydrochloride?

4-[[4-[[2-[2-[5-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]-2,6-dimethylphenyl]-piperidin-4-ylidenemethyl]-N,N-diethylbenzamide;hydrochloride has a molecular weight of 1068.75 g/mol, XLogP of 5.22, 23 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[2-[2-[5-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]-2,6-dimethylphenyl]-piperidin-4-ylidenemethyl]-N,N-diethylbenzamide;hydrochloride is sourced from PubChem (CID 71449360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).