(6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[8-(ethylideneamino)oxy-4-oxooctyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-2,5-dimethyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one

C62H76N6O10 — CID 162288297

IUPAC(6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[8-(ethylideneamino)oxy-4-oxooctyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-2,5-dimethyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one
SMILESCC=NOCCCCC(=O)CCCN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2Cc4ccccc4C[C@H]2CN3C)cc(COc2cc3c(cc2OC)C(=O)N2Cc4ccccc4C[C@H]2CN3)c1
InChIInChI=1S/C62H76N6O10/c1-6-64-78-22-12-11-18-53(69)19-13-20-66(21-23-74-26-27-75-25-24-72-4)50-30-44(41-76-58-36-57-55(28-43(58)2)62(71)68-39-49-17-10-8-15-47(49)33-52(68)40-65(57)3)29-45(31-50)42-77-60-35-56-54(34-59(60)73-5)61(70)67-38-48-16-9-7-14-46(48)32-51(67)37-63-56/h6-10,14-17,28-31,34-36,51-52,63H,11-13,18-27,32-33,37-42H2,1-5H3/t51-,52-/m0/s1
InChIKeyOOAWHIMMWBBGHA-XWQGWOARSA-N
MW1065.32 g/mol
LogP9.20
Rot. Bonds27

About (6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[8-(ethylideneamino)oxy-4-oxooctyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-2,5-dimethyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one

(6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[8-(ethylideneamino)oxy-4-oxooctyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-2,5-dimethyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one (PubChem CID 162288297) has the molecular formula C62H76N6O10 and a molecular weight of 1065.32 g/mol. Its IUPAC name is (6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[8-(ethylideneamino)oxy-4-oxooctyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-2,5-dimethyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one.

Molecular Properties

Compound Name(6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[8-(ethylideneamino)oxy-4-oxooctyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-2,5-dimethyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one
PubChem CID162288297
Molecular FormulaC62H76N6O10
Molecular Weight1065.32 g/mol
Exact Mass1064.56
IUPAC Name(6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[8-(ethylideneamino)oxy-4-oxooctyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-2,5-dimethyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one
SMILESCC=NOCCCCC(=O)CCCN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2Cc4ccccc4C[C@H]2CN3C)cc(COc2cc3c(cc2OC)C(=O)N2Cc4ccccc4C[C@H]2CN3)c1
InChIInChI=1S/C62H76N6O10/c1-6-64-78-22-12-11-18-53(69)19-13-20-66(21-23-74-26-27-75-25-24-72-4)50-30-44(41-76-58-36-57-55(28-43(58)2)62(71)68-39-49-17-10-8-15-47(49)33-52(68)40-65(57)3)29-45(31-50)42-77-60-35-56-54(34-59(60)73-5)61(70)67-38-48-16-9-7-14-46(48)32-51(67)37-63-56/h6-10,14-17,28-31,34-36,51-52,63H,11-13,18-27,32-33,37-42H2,1-5H3/t51-,52-/m0/s1
InChIKeyOOAWHIMMWBBGHA-XWQGWOARSA-N
XLogP9.20
TPSA153.17 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.32
LogP ≤ 59.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[8-(ethylideneamino)oxy-4-oxooctyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-2,5-dimethyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one with MolForge

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Related Compounds

(6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[5-(ethylideneamino)-4-oxopentyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-2,5-dimethyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 162288233
1-[7-[[1-[3-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione
CID 162294126
N-[3-[[(6aS)-2,5-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]-4-[[9-(ethylideneamino)-4-oxononyl]disulfanyl]-4-methylpentanamide
CID 162288277
4-[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid
CID 161110588
(12aS)-9-[[3-[[(12aS)-8-methoxy-12-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(4-oxohexyldisulfanyl)propyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one
CID 162288611
methyl 2-[[[5-[3-[[(6aS)-2,5-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-5-methoxy-4-oxopentanoate
CID 162294378
methyl 5-[[5-[3-[[(6aS)-2,5-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-1-(ethylideneamino)-2-oxopentane-3-sulfonate
CID 162288197
methyl 4-[3-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate
CID 158577781
(12aS)-9-[[3-[[(6aS)-9-ethenyl-2-methoxy-11-oxo-8-[(Z)-prop-1-enyl]-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(5-methyl-4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 139444117
4-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-N-[4-(ethylamino)butyl]butanamide
CID 162288311
methyl 2-[[[5-[3-[[(6aS)-2,5-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-4-oxo-5-propoxypentanoate
CID 162288203
(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[(2S)-2-sulfanylpropyl]amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 88951816

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[8-(ethylideneamino)oxy-4-oxooctyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-2,5-dimethyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one?
The IUPAC name of (6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[8-(ethylideneamino)oxy-4-oxooctyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-2,5-dimethyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one (CID 162288297) is (6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[8-(ethylideneamino)oxy-4-oxooctyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-2,5-dimethyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one.
What is the SMILES notation for (6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[8-(ethylideneamino)oxy-4-oxooctyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-2,5-dimethyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one?
The canonical SMILES for (6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[8-(ethylideneamino)oxy-4-oxooctyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-2,5-dimethyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one is CC=NOCCCCC(=O)CCCN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2Cc4ccccc4C[C@H]2CN3C)cc(COc2cc3c(cc2OC)C(=O)N2Cc4ccccc4C[C@H]2CN3)c1.
What is the InChIKey of (6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[8-(ethylideneamino)oxy-4-oxooctyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-2,5-dimethyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one?
The InChIKey is OOAWHIMMWBBGHA-XWQGWOARSA-N. The full InChI is InChI=1S/C62H76N6O10/c1-6-64-78-22-12-11-18-53(69)19-13-20-66(21-23-74-26-27-75-25-24-72-4)50-30-44(41-76-58-36-57-55(28-43(58)2)62(71)68-39-49-17-10-8-15-47(49)33-52(68)40-65(57)3)29-45(31-50)42-77-60-35-56-54(34-59(60)73-5)61(70)67-38-48-16-9-7-14-46(48)32-51(67)37-63-56/h6-10,14-17,28-31,34-36,51-52,63H,11-13,18-27,32-33,37-42H2,1-5H3/t51-,52-/m0/s1.
What are the key properties of (6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[8-(ethylideneamino)oxy-4-oxooctyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-2,5-dimethyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one?
(6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[8-(ethylideneamino)oxy-4-oxooctyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-2,5-dimethyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one has a molecular weight of 1065.32 g/mol, XLogP of 9.20, 27 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[8-(ethylideneamino)oxy-4-oxooctyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-2,5-dimethyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one is sourced from PubChem (CID 162288297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).