(12aR)-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-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

C54H61N5O9S2 — CID 118001051

IUPAC(12aR)-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-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
SMILESCOCCOCCOCCN(CC(C)(C)S(C)=S)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)c1
InChIInChI=1S/C54H61N5O9S2/c1-54(2,70(6)69)34-57(15-16-65-19-20-66-18-17-62-3)39-22-35(32-67-50-28-44-42(26-48(50)63-4)52(60)58-40(30-55-44)24-37-11-7-9-13-46(37)58)21-36(23-39)33-68-51-29-45-43(27-49(51)64-5)53(61)59-41(31-56-45)25-38-12-8-10-14-47(38)59/h7-14,21-23,26-30,40-41,56H,15-20,24-25,31-34H2,1-6H3/t40-,41+,70?/m1/s1
InChIKeyYHEFKWUXGIXDKR-HXVJZZKASA-N
MW988.24 g/mol
LogP8.12
Rot. Bonds21

About (12aR)-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-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

(12aR)-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-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (PubChem CID 118001051) has the molecular formula C54H61N5O9S2 and a molecular weight of 988.24 g/mol. Its IUPAC name is (12aR)-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-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name(12aR)-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-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
PubChem CID118001051
Molecular FormulaC54H61N5O9S2
Molecular Weight988.24 g/mol
Exact Mass987.39
IUPAC Name(12aR)-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-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
SMILESCOCCOCCOCCN(CC(C)(C)S(C)=S)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)c1
InChIInChI=1S/C54H61N5O9S2/c1-54(2,70(6)69)34-57(15-16-65-19-20-66-18-17-62-3)39-22-35(32-67-50-28-44-42(26-48(50)63-4)52(60)58-40(30-55-44)24-37-11-7-9-13-46(37)58)21-36(23-39)33-68-51-29-45-43(27-49(51)64-5)53(61)59-41(31-56-45)25-38-12-8-10-14-47(38)59/h7-14,21-23,26-30,40-41,56H,15-20,24-25,31-34H2,1-6H3/t40-,41+,70?/m1/s1
InChIKeyYHEFKWUXGIXDKR-HXVJZZKASA-N
XLogP8.12
TPSA132.86 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500988.24
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (12aR)-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-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one with MolForge

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Related Compounds

2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]acetic acid
CID 158530633
(12aS)-8-methoxy-9-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]-5-[(2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 158428189
4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-1-amino-1-oxobutane-2-sulfonic acid
CID 88951782
4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-N-(2,5-dioxopyrrol-1-yl)butanamide
CID 146181373
(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[(2S)-2-methylsulfinothioylpropyl]amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 118650672
CID 160708728
CID 160708728
3-[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]sulfanyl-1-[3-(3-methylcyclobutyl)-3-oxopropyl]pyrrolidine-2,5-dione
CID 88951866
(6aS)-3-[[3-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 158001363
(12aS)-9-[[3-ethyl-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 137409895
methyl 4-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate
CID 59440117
(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
9-[[3-(chloromethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 145236890

Frequently Asked Questions

What is the IUPAC name of (12aR)-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-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The IUPAC name of (12aR)-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-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (CID 118001051) is (12aR)-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-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.
What is the SMILES notation for (12aR)-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-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The canonical SMILES for (12aR)-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-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is COCCOCCOCCN(CC(C)(C)S(C)=S)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)c1.
What is the InChIKey of (12aR)-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-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The InChIKey is YHEFKWUXGIXDKR-HXVJZZKASA-N. The full InChI is InChI=1S/C54H61N5O9S2/c1-54(2,70(6)69)34-57(15-16-65-19-20-66-18-17-62-3)39-22-35(32-67-50-28-44-42(26-48(50)63-4)52(60)58-40(30-55-44)24-37-11-7-9-13-46(37)58)21-36(23-39)33-68-51-29-45-43(27-49(51)64-5)53(61)59-41(31-56-45)25-38-12-8-10-14-47(38)59/h7-14,21-23,26-30,40-41,56H,15-20,24-25,31-34H2,1-6H3/t40-,41+,70?/m1/s1.
What are the key properties of (12aR)-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-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
(12aR)-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-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one has a molecular weight of 988.24 g/mol, XLogP of 8.12, 21 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (12aR)-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-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is sourced from PubChem (CID 118001051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).