N,N'-bis[2-[[(4aR,5aS,8aR,13aS,15aS,15bR)-14-oxo-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-10-yl]amino]-2-oxoethyl]hexadecanediamide

C62H78N8O8 — CID 164619693

About N,N'-bis[2-[[(4aR,5aS,8aR,13aS,15aS,15bR)-14-oxo-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-10-yl]amino]-2-oxoethyl]hexadecanediamide

N,N'-bis[2-[[(4aR,5aS,8aR,13aS,15aS,15bR)-14-oxo-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-10-yl]amino]-2-oxoethyl]hexadecanediamide (PubChem CID 164619693) has the molecular formula C62H78N8O8 and a molecular weight of 1063.35 g/mol. Its IUPAC name is N,N'-bis[2-[[(4aR,5aS,8aR,13aS,15aS,15bR)-14-oxo-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-10-yl]amino]-2-oxoethyl]hexadecanediamide.

Molecular Properties

• Compound Name: N,N'-bis[2-[[(4aR,5aS,8aR,13aS,15aS,15bR)-14-oxo-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-10-yl]amino]-2-oxoethyl]hexadecanediamide
• PubChem CID: 164619693
• Molecular Formula: C62H78N8O8
• Molecular Weight: 1063.35 g/mol
• Exact Mass: 1062.59
• IUPAC Name: N,N'-bis[2-[[(4aR,5aS,8aR,13aS,15aS,15bR)-14-oxo-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-10-yl]amino]-2-oxoethyl]hexadecanediamide
• SMILES: O=C(CCCCCCCCCCCCCCC(=O)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
• InChI: InChI=1S/C62H78N8O8/c71-51(63-33-53(73)65-39-15-17-45-43(27-39)61-21-23-67-35-37-19-25-77-47-31-55(75)69(45)59(61)57(47)41(37)29-49(61)67)13-11-9-7-5-3-1-2-4-6-8-10-12-14-52(72)64-34-54(74)66-40-16-18-46-44(28-40)62-22-24-68-36-38-20-26-78-48-32-56(76)70(46)60(62)58(48)42(38)30-50(62)68/h15-20,27-28,41-42,47-50,57-60H,1-14,21-26,29-36H2,(H,63,71)(H,64,72)(H,65,73)(H,66,74)/t41-,42-,47-,48-,49-,50-,57-,58-,59-,60-,61+,62+/m0/s1
• InChIKey: FUEBHAJCPDIBKG-MGTFOJIVSA-N
• XLogP: 6.77
• TPSA: 181.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1063.35
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-[[(4aR,5aS,8aR,13aS,15aS,15bR)-14-oxo-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-10-yl]amino]-2-oxoethyl]hexadecanediamide?

The IUPAC name of N,N'-bis[2-[[(4aR,5aS,8aR,13aS,15aS,15bR)-14-oxo-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-10-yl]amino]-2-oxoethyl]hexadecanediamide (CID 164619693) is N,N'-bis[2-[[(4aR,5aS,8aR,13aS,15aS,15bR)-14-oxo-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-10-yl]amino]-2-oxoethyl]hexadecanediamide.

What is the SMILES notation for N,N'-bis[2-[[(4aR,5aS,8aR,13aS,15aS,15bR)-14-oxo-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-10-yl]amino]-2-oxoethyl]hexadecanediamide?

The canonical SMILES for N,N'-bis[2-[[(4aR,5aS,8aR,13aS,15aS,15bR)-14-oxo-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-10-yl]amino]-2-oxoethyl]hexadecanediamide is O=C(CCCCCCCCCCCCCCC(=O)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43.

What is the InChIKey of N,N'-bis[2-[[(4aR,5aS,8aR,13aS,15aS,15bR)-14-oxo-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-10-yl]amino]-2-oxoethyl]hexadecanediamide?

The InChIKey is FUEBHAJCPDIBKG-MGTFOJIVSA-N. The full InChI is InChI=1S/C62H78N8O8/c71-51(63-33-53(73)65-39-15-17-45-43(27-39)61-21-23-67-35-37-19-25-77-47-31-55(75)69(45)59(61)57(47)41(37)29-49(61)67)13-11-9-7-5-3-1-2-4-6-8-10-12-14-52(72)64-34-54(74)66-40-16-18-46-44(28-40)62-22-24-68-36-38-20-26-78-48-32-56(76)70(46)60(62)58(48)42(38)30-50(62)68/h15-20,27-28,41-42,47-50,57-60H,1-14,21-26,29-36H2,(H,63,71)(H,64,72)(H,65,73)(H,66,74)/t41-,42-,47-,48-,49-,50-,57-,58-,59-,60-,61+,62+/m0/s1.

What are the key properties of N,N'-bis[2-[[(4aR,5aS,8aR,13aS,15aS,15bR)-14-oxo-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-10-yl]amino]-2-oxoethyl]hexadecanediamide?

N,N'-bis[2-[[(4aR,5aS,8aR,13aS,15aS,15bR)-14-oxo-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-10-yl]amino]-2-oxoethyl]hexadecanediamide has a molecular weight of 1063.35 g/mol, XLogP of 6.77, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[2-[[(4aR,5aS,8aR,13aS,15aS,15bR)-14-oxo-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-10-yl]amino]-2-oxoethyl]hexadecanediamide is sourced from PubChem (CID 164619693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).