N-[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]octanamide

C31H40N4O4 — CID 164612718

IUPACN-[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]octanamide
SMILESCCCCCCCC(=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
InChIInChI=1S/C31H40N4O4/c1-2-3-4-5-6-7-26(36)32-17-27(37)33-20-8-9-23-22(14-20)31-11-12-34-18-19-10-13-39-24-16-28(38)35(23)30(31)29(24)21(19)15-25(31)34/h8-10,14,21,24-25,29-30H,2-7,11-13,15-18H2,1H3,(H,32,36)(H,33,37)/t21-,24-,25-,29-,30-,31+/m0/s1
InChIKeyWAPQUQFEOPBULC-YOMUDNKVSA-N
MW532.69 g/mol
LogP3.51
Rot. Bonds9

About N-[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]octanamide

N-[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]octanamide (PubChem CID 164612718) has the molecular formula C31H40N4O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is N-[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]octanamide.

Molecular Properties

Compound NameN-[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]octanamide
PubChem CID164612718
Molecular FormulaC31H40N4O4
Molecular Weight532.69 g/mol
Exact Mass532.30
IUPAC NameN-[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]octanamide
SMILESCCCCCCCC(=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
InChIInChI=1S/C31H40N4O4/c1-2-3-4-5-6-7-26(36)32-17-27(37)33-20-8-9-23-22(14-20)31-11-12-34-18-19-10-13-39-24-16-28(38)35(23)30(31)29(24)21(19)15-25(31)34/h8-10,14,21,24-25,29-30H,2-7,11-13,15-18H2,1H3,(H,32,36)(H,33,37)/t21-,24-,25-,29-,30-,31+/m0/s1
InChIKeyWAPQUQFEOPBULC-YOMUDNKVSA-N
XLogP3.51
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[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]octanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[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]octanamide?
The IUPAC name of N-[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]octanamide (CID 164612718) is N-[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]octanamide.
What is the SMILES notation for N-[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]octanamide?
The canonical SMILES for N-[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]octanamide is 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.
What is the InChIKey of N-[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]octanamide?
The InChIKey is WAPQUQFEOPBULC-YOMUDNKVSA-N. The full InChI is InChI=1S/C31H40N4O4/c1-2-3-4-5-6-7-26(36)32-17-27(37)33-20-8-9-23-22(14-20)31-11-12-34-18-19-10-13-39-24-16-28(38)35(23)30(31)29(24)21(19)15-25(31)34/h8-10,14,21,24-25,29-30H,2-7,11-13,15-18H2,1H3,(H,32,36)(H,33,37)/t21-,24-,25-,29-,30-,31+/m0/s1.
What are the key properties of N-[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]octanamide?
N-[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]octanamide has a molecular weight of 532.69 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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]octanamide is sourced from PubChem (CID 164612718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).