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]tetradecanediamide

C60H74N8O8 — CID 164620514

IUPACN,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]tetradecanediamide
SMILESO=C(CCCCCCCCCCCCC(=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
InChIInChI=1S/C60H74N8O8/c69-49(61-31-51(71)63-37-13-15-43-41(25-37)59-19-21-65-33-35-17-23-75-45-29-53(73)67(43)57(59)55(45)39(35)27-47(59)65)11-9-7-5-3-1-2-4-6-8-10-12-50(70)62-32-52(72)64-38-14-16-44-42(26-38)60-20-22-66-34-36-18-24-76-46-30-54(74)68(44)58(60)56(46)40(36)28-48(60)66/h13-18,25-26,39-40,45-48,55-58H,1-12,19-24,27-34H2,(H,61,69)(H,62,70)(H,63,71)(H,64,72)/t39-,40-,45-,46-,47-,48-,55-,56-,57-,58-,59+,60+/m0/s1
InChIKeyLEMAWFGKUOAYFC-LSXRPJQPSA-N
MW1035.30 g/mol
LogP5.99
Rot. Bonds19

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]tetradecanediamide

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]tetradecanediamide (PubChem CID 164620514) has the molecular formula C60H74N8O8 and a molecular weight of 1035.30 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]tetradecanediamide.

Molecular Properties

Compound NameN,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]tetradecanediamide
PubChem CID164620514
Molecular FormulaC60H74N8O8
Molecular Weight1035.30 g/mol
Exact Mass1034.56
IUPAC NameN,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]tetradecanediamide
SMILESO=C(CCCCCCCCCCCCC(=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
InChIInChI=1S/C60H74N8O8/c69-49(61-31-51(71)63-37-13-15-43-41(25-37)59-19-21-65-33-35-17-23-75-45-29-53(73)67(43)57(59)55(45)39(35)27-47(59)65)11-9-7-5-3-1-2-4-6-8-10-12-50(70)62-32-52(72)64-38-14-16-44-42(26-38)60-20-22-66-34-36-18-24-76-46-30-54(74)68(44)58(60)56(46)40(36)28-48(60)66/h13-18,25-26,39-40,45-48,55-58H,1-12,19-24,27-34H2,(H,61,69)(H,62,70)(H,63,71)(H,64,72)/t39-,40-,45-,46-,47-,48-,55-,56-,57-,58-,59+,60+/m0/s1
InChIKeyLEMAWFGKUOAYFC-LSXRPJQPSA-N
XLogP5.99
TPSA181.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.30
LogP ≤ 55.99
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[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]tetradecanediamide with MolForge

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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]tetradecanediamide?
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]tetradecanediamide (CID 164620514) 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]tetradecanediamide.
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]tetradecanediamide?
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]tetradecanediamide is O=C(CCCCCCCCCCCCC(=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]tetradecanediamide?
The InChIKey is LEMAWFGKUOAYFC-LSXRPJQPSA-N. The full InChI is InChI=1S/C60H74N8O8/c69-49(61-31-51(71)63-37-13-15-43-41(25-37)59-19-21-65-33-35-17-23-75-45-29-53(73)67(43)57(59)55(45)39(35)27-47(59)65)11-9-7-5-3-1-2-4-6-8-10-12-50(70)62-32-52(72)64-38-14-16-44-42(26-38)60-20-22-66-34-36-18-24-76-46-30-54(74)68(44)58(60)56(46)40(36)28-48(60)66/h13-18,25-26,39-40,45-48,55-58H,1-12,19-24,27-34H2,(H,61,69)(H,62,70)(H,63,71)(H,64,72)/t39-,40-,45-,46-,47-,48-,55-,56-,57-,58-,59+,60+/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]tetradecanediamide?
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]tetradecanediamide has a molecular weight of 1035.30 g/mol, XLogP of 5.99, 19 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]tetradecanediamide is sourced from PubChem (CID 164620514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).