N,N'-bis[(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]dodecanediamide

C54H64N6O6 — CID 164610623

IUPACN,N'-bis[(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]dodecanediamide
SMILESO=C(CCCCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIInChI=1S/C54H64N6O6/c61-45(55-33-11-13-39-37(23-33)53-17-19-57-29-31-15-21-65-41-27-47(63)59(39)51(53)49(41)35(31)25-43(53)57)9-7-5-3-1-2-4-6-8-10-46(62)56-34-12-14-40-38(24-34)54-18-20-58-30-32-16-22-66-42-28-48(64)60(40)52(54)50(42)36(32)26-44(54)58/h11-16,23-24,35-36,41-44,49-52H,1-10,17-22,25-30H2,(H,55,61)(H,56,62)/t35-,36-,41-,42-,43-,44-,49-,50-,51-,52-,53+,54+/m0/s1
InChIKeyNCZVCWOBWGTWOF-WYDIPWKSSA-N
MW893.14 g/mol
LogP6.98
Rot. Bonds13

About N,N'-bis[(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]dodecanediamide

N,N'-bis[(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]dodecanediamide (PubChem CID 164610623) has the molecular formula C54H64N6O6 and a molecular weight of 893.14 g/mol. Its IUPAC name is N,N'-bis[(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]dodecanediamide.

Molecular Properties

Compound NameN,N'-bis[(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]dodecanediamide
PubChem CID164610623
Molecular FormulaC54H64N6O6
Molecular Weight893.14 g/mol
Exact Mass892.49
IUPAC NameN,N'-bis[(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]dodecanediamide
SMILESO=C(CCCCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIInChI=1S/C54H64N6O6/c61-45(55-33-11-13-39-37(23-33)53-17-19-57-29-31-15-21-65-41-27-47(63)59(39)51(53)49(41)35(31)25-43(53)57)9-7-5-3-1-2-4-6-8-10-46(62)56-34-12-14-40-38(24-34)54-18-20-58-30-32-16-22-66-42-28-48(64)60(40)52(54)50(42)36(32)26-44(54)58/h11-16,23-24,35-36,41-44,49-52H,1-10,17-22,25-30H2,(H,55,61)(H,56,62)/t35-,36-,41-,42-,43-,44-,49-,50-,51-,52-,53+,54+/m0/s1
InChIKeyNCZVCWOBWGTWOF-WYDIPWKSSA-N
XLogP6.98
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.14
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N,N'-bis[(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]dodecanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(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]dodecanediamide?
The IUPAC name of N,N'-bis[(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]dodecanediamide (CID 164610623) is N,N'-bis[(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]dodecanediamide.
What is the SMILES notation for N,N'-bis[(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]dodecanediamide?
The canonical SMILES for N,N'-bis[(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]dodecanediamide is O=C(CCCCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)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[(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]dodecanediamide?
The InChIKey is NCZVCWOBWGTWOF-WYDIPWKSSA-N. The full InChI is InChI=1S/C54H64N6O6/c61-45(55-33-11-13-39-37(23-33)53-17-19-57-29-31-15-21-65-41-27-47(63)59(39)51(53)49(41)35(31)25-43(53)57)9-7-5-3-1-2-4-6-8-10-46(62)56-34-12-14-40-38(24-34)54-18-20-58-30-32-16-22-66-42-28-48(64)60(40)52(54)50(42)36(32)26-44(54)58/h11-16,23-24,35-36,41-44,49-52H,1-10,17-22,25-30H2,(H,55,61)(H,56,62)/t35-,36-,41-,42-,43-,44-,49-,50-,51-,52-,53+,54+/m0/s1.
What are the key properties of N,N'-bis[(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]dodecanediamide?
N,N'-bis[(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]dodecanediamide has a molecular weight of 893.14 g/mol, XLogP of 6.98, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(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]dodecanediamide is sourced from PubChem (CID 164610623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).