N,N'-bis[5-[[(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]-5-oxopentyl]hexadecanediamide

C68H90N8O8 — CID 164614144

IUPACN,N'-bis[5-[[(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]-5-oxopentyl]hexadecanediamide
SMILESO=C(CCCCCCCCCCCCCCC(=O)NCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIInChI=1S/C68H90N8O8/c77-57(69-29-15-13-19-59(79)71-45-21-23-51-49(35-45)67-27-31-73-41-43-25-33-83-53-39-61(81)75(51)65(67)63(53)47(43)37-55(67)73)17-11-9-7-5-3-1-2-4-6-8-10-12-18-58(78)70-30-16-14-20-60(80)72-46-22-24-52-50(36-46)68-28-32-74-42-44-26-34-84-54-40-62(82)76(52)66(68)64(54)48(44)38-56(68)74/h21-26,35-36,47-48,53-56,63-66H,1-20,27-34,37-42H2,(H,69,77)(H,70,78)(H,71,79)(H,72,80)/t47-,48-,53-,54-,55-,56-,63-,64-,65-,66-,67+,68+/m0/s1
InChIKeyGRBNASMXJRDFTF-GPQRCDDOSA-N
MW1147.52 g/mol
LogP9.11
Rot. Bonds27

About N,N'-bis[5-[[(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]-5-oxopentyl]hexadecanediamide

N,N'-bis[5-[[(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]-5-oxopentyl]hexadecanediamide (PubChem CID 164614144) has the molecular formula C68H90N8O8 and a molecular weight of 1147.52 g/mol. Its IUPAC name is N,N'-bis[5-[[(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]-5-oxopentyl]hexadecanediamide.

Molecular Properties

Compound NameN,N'-bis[5-[[(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]-5-oxopentyl]hexadecanediamide
PubChem CID164614144
Molecular FormulaC68H90N8O8
Molecular Weight1147.52 g/mol
Exact Mass1146.69
IUPAC NameN,N'-bis[5-[[(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]-5-oxopentyl]hexadecanediamide
SMILESO=C(CCCCCCCCCCCCCCC(=O)NCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIInChI=1S/C68H90N8O8/c77-57(69-29-15-13-19-59(79)71-45-21-23-51-49(35-45)67-27-31-73-41-43-25-33-83-53-39-61(81)75(51)65(67)63(53)47(43)37-55(67)73)17-11-9-7-5-3-1-2-4-6-8-10-12-18-58(78)70-30-16-14-20-60(80)72-46-22-24-52-50(36-46)68-28-32-74-42-44-26-34-84-54-40-62(82)76(52)66(68)64(54)48(44)38-56(68)74/h21-26,35-36,47-48,53-56,63-66H,1-20,27-34,37-42H2,(H,69,77)(H,70,78)(H,71,79)(H,72,80)/t47-,48-,53-,54-,55-,56-,63-,64-,65-,66-,67+,68+/m0/s1
InChIKeyGRBNASMXJRDFTF-GPQRCDDOSA-N
XLogP9.11
TPSA181.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001147.52
LogP ≤ 59.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N,N'-bis[5-[[(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]-5-oxopentyl]hexadecanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[5-[[(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]-5-oxopentyl]hexadecanediamide?
The IUPAC name of N,N'-bis[5-[[(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]-5-oxopentyl]hexadecanediamide (CID 164614144) is N,N'-bis[5-[[(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]-5-oxopentyl]hexadecanediamide.
What is the SMILES notation for N,N'-bis[5-[[(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]-5-oxopentyl]hexadecanediamide?
The canonical SMILES for N,N'-bis[5-[[(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]-5-oxopentyl]hexadecanediamide is O=C(CCCCCCCCCCCCCCC(=O)NCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCCCCC(=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[5-[[(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]-5-oxopentyl]hexadecanediamide?
The InChIKey is GRBNASMXJRDFTF-GPQRCDDOSA-N. The full InChI is InChI=1S/C68H90N8O8/c77-57(69-29-15-13-19-59(79)71-45-21-23-51-49(35-45)67-27-31-73-41-43-25-33-83-53-39-61(81)75(51)65(67)63(53)47(43)37-55(67)73)17-11-9-7-5-3-1-2-4-6-8-10-12-18-58(78)70-30-16-14-20-60(80)72-46-22-24-52-50(36-46)68-28-32-74-42-44-26-34-84-54-40-62(82)76(52)66(68)64(54)48(44)38-56(68)74/h21-26,35-36,47-48,53-56,63-66H,1-20,27-34,37-42H2,(H,69,77)(H,70,78)(H,71,79)(H,72,80)/t47-,48-,53-,54-,55-,56-,63-,64-,65-,66-,67+,68+/m0/s1.
What are the key properties of N,N'-bis[5-[[(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]-5-oxopentyl]hexadecanediamide?
N,N'-bis[5-[[(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]-5-oxopentyl]hexadecanediamide has a molecular weight of 1147.52 g/mol, XLogP of 9.11, 27 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[5-[[(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]-5-oxopentyl]hexadecanediamide is sourced from PubChem (CID 164614144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).