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]nonanediamide

C55H64N8O8 — CID 164612686

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]nonanediamide

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]nonanediamide (PubChem CID 164612686) has the molecular formula C55H64N8O8 and a molecular weight of 965.16 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]nonanediamide.

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]nonanediamide
• PubChem CID: 164612686
• Molecular Formula: C55H64N8O8
• Molecular Weight: 965.16 g/mol
• Exact Mass: 964.48
• 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]nonanediamide
• SMILES: O=C(CCCCCCCC(=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/C55H64N8O8/c64-44(56-26-46(66)58-32-8-10-38-36(20-32)54-14-16-60-28-30-12-18-70-40-24-48(68)62(38)52(54)50(40)34(30)22-42(54)60)6-4-2-1-3-5-7-45(65)57-27-47(67)59-33-9-11-39-37(21-33)55-15-17-61-29-31-13-19-71-41-25-49(69)63(39)53(55)51(41)35(31)23-43(55)61/h8-13,20-21,34-35,40-43,50-53H,1-7,14-19,22-29H2,(H,56,64)(H,57,65)(H,58,66)(H,59,67)/t34-,35-,40-,41-,42-,43-,50-,51-,52-,53-,54+,55+/m0/s1
• InChIKey: GGABAPWHMDCPPG-LFGLZHBQSA-N
• XLogP: 4.04
• TPSA: 181.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	965.16
LogP ≤ 5	4.04
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]nonanediamide?

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]nonanediamide (CID 164612686) 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]nonanediamide.

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]nonanediamide?

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]nonanediamide is O=C(CCCCCCCC(=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]nonanediamide?

The InChIKey is GGABAPWHMDCPPG-LFGLZHBQSA-N. The full InChI is InChI=1S/C55H64N8O8/c64-44(56-26-46(66)58-32-8-10-38-36(20-32)54-14-16-60-28-30-12-18-70-40-24-48(68)62(38)52(54)50(40)34(30)22-42(54)60)6-4-2-1-3-5-7-45(65)57-27-47(67)59-33-9-11-39-37(21-33)55-15-17-61-29-31-13-19-71-41-25-49(69)63(39)53(55)51(41)35(31)23-43(55)61/h8-13,20-21,34-35,40-43,50-53H,1-7,14-19,22-29H2,(H,56,64)(H,57,65)(H,58,66)(H,59,67)/t34-,35-,40-,41-,42-,43-,50-,51-,52-,53-,54+,55+/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]nonanediamide?

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]nonanediamide has a molecular weight of 965.16 g/mol, XLogP of 4.04, 14 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]nonanediamide is sourced from PubChem (CID 164612686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).