N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-N-(2-methoxyethyl)-4,4-dimethylhexanamide

C54H58N4O7 — CID 149069914

IUPACN-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-N-(2-methoxyethyl)-4,4-dimethylhexanamide
SMILESCCC(C)(C)CCC(=O)N(CCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1
InChIInChI=1S/C54H58N4O7/c1-7-54(3,4)19-18-51(59)56(20-21-62-5)41-24-35(32-64-48-28-37-16-17-40-26-38-12-8-10-14-46(38)57(40)52(60)43(37)22-34(48)2)23-36(25-41)33-65-50-30-45-44(29-49(50)63-6)53(61)58-42(31-55-45)27-39-13-9-11-15-47(39)58/h8-15,22-25,28-31,40,42H,7,16-21,26-27,32-33H2,1-6H3/t40-,42+/m1/s1
InChIKeyQNOUXDTTWYBOOX-AYTHJNNVSA-N
MW875.08 g/mol
LogP10.16
Rot. Bonds15

About N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-N-(2-methoxyethyl)-4,4-dimethylhexanamide

N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-N-(2-methoxyethyl)-4,4-dimethylhexanamide (PubChem CID 149069914) has the molecular formula C54H58N4O7 and a molecular weight of 875.08 g/mol. Its IUPAC name is N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-N-(2-methoxyethyl)-4,4-dimethylhexanamide.

Molecular Properties

Compound NameN-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-N-(2-methoxyethyl)-4,4-dimethylhexanamide
PubChem CID149069914
Molecular FormulaC54H58N4O7
Molecular Weight875.08 g/mol
Exact Mass874.43
IUPAC NameN-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-N-(2-methoxyethyl)-4,4-dimethylhexanamide
SMILESCCC(C)(C)CCC(=O)N(CCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1
InChIInChI=1S/C54H58N4O7/c1-7-54(3,4)19-18-51(59)56(20-21-62-5)41-24-35(32-64-48-28-37-16-17-40-26-38-12-8-10-14-46(38)57(40)52(60)43(37)22-34(48)2)23-36(25-41)33-65-50-30-45-44(29-49(50)63-6)53(61)58-42(31-55-45)27-39-13-9-11-15-47(39)58/h8-15,22-25,28-31,40,42H,7,16-21,26-27,32-33H2,1-6H3/t40-,42+/m1/s1
InChIKeyQNOUXDTTWYBOOX-AYTHJNNVSA-N
XLogP10.16
TPSA110.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.08
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-N-(2-methoxyethyl)-4,4-dimethylhexanamide with MolForge

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Related Compounds

N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-N-(2-methoxyethyl)-4-methyl-4-methylsulfanylpentanamide
CID 147769707
N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-3-[2-(2-methoxyethoxy)ethoxy]-N-(2-methyl-2-sulfanylpropyl)propanamide
CID 152793386
N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-N,4,4-trimethylpentanamide
CID 158025675
CID 158494089
CID 158494089
(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 158064552
(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-propan-2-ylsulfanylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 157356361
5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenoxy]-N-methylpentanamide
CID 159164338
N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide
CID 157356359
tert-butyl N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamate
CID 126589815
N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;methane;N-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;N-[3-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-5-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide
CID 162076950
(2R,5S)-N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-5-(4,4-dimethylpentanoylamino)-2-methyl-4-oxohexanamide
CID 160616904
(2,5-dioxopyrrolidin-1-yl) 4-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]methyldisulfanyl]butanoate
CID 157267424

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-N-(2-methoxyethyl)-4,4-dimethylhexanamide?
The IUPAC name of N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-N-(2-methoxyethyl)-4,4-dimethylhexanamide (CID 149069914) is N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-N-(2-methoxyethyl)-4,4-dimethylhexanamide.
What is the SMILES notation for N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-N-(2-methoxyethyl)-4,4-dimethylhexanamide?
The canonical SMILES for N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-N-(2-methoxyethyl)-4,4-dimethylhexanamide is CCC(C)(C)CCC(=O)N(CCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.
What is the InChIKey of N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-N-(2-methoxyethyl)-4,4-dimethylhexanamide?
The InChIKey is QNOUXDTTWYBOOX-AYTHJNNVSA-N. The full InChI is InChI=1S/C54H58N4O7/c1-7-54(3,4)19-18-51(59)56(20-21-62-5)41-24-35(32-64-48-28-37-16-17-40-26-38-12-8-10-14-46(38)57(40)52(60)43(37)22-34(48)2)23-36(25-41)33-65-50-30-45-44(29-49(50)63-6)53(61)58-42(31-55-45)27-39-13-9-11-15-47(39)58/h8-15,22-25,28-31,40,42H,7,16-21,26-27,32-33H2,1-6H3/t40-,42+/m1/s1.
What are the key properties of N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-N-(2-methoxyethyl)-4,4-dimethylhexanamide?
N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-N-(2-methoxyethyl)-4,4-dimethylhexanamide has a molecular weight of 875.08 g/mol, XLogP of 10.16, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-N-(2-methoxyethyl)-4,4-dimethylhexanamide is sourced from PubChem (CID 149069914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).