(12aS)-9-[[3-[[(12aS)-6-hydroxy-8-methoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-hydroxyphenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

C42H36N4O7 — CID 166697482

IUPAC(12aS)-9-[[3-[[(12aS)-6-hydroxy-8-methoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-hydroxyphenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
SMILESCOc1cc2c(cc1OCc1cc(O)cc(COc3cc4c(cc3OC)C(O)N3c5ccccc5C[C@H]3C=N4)c1)N=C[C@@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/C42H36N4O7/c1-50-37-16-31-33(43-20-28-14-26-7-3-5-9-35(26)45(28)41(31)48)18-39(37)52-22-24-11-25(13-30(47)12-24)23-53-40-19-34-32(17-38(40)51-2)42(49)46-29(21-44-34)15-27-8-4-6-10-36(27)46/h3-13,16-21,28-29,41,47-48H,14-15,22-23H2,1-2H3/t28-,29-,41?/m0/s1
InChIKeyYCPQJRRAEWVYDF-QDXITVTESA-N
MW708.77 g/mol
LogP6.99
Rot. Bonds8

About (12aS)-9-[[3-[[(12aS)-6-hydroxy-8-methoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-hydroxyphenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

(12aS)-9-[[3-[[(12aS)-6-hydroxy-8-methoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-hydroxyphenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (PubChem CID 166697482) has the molecular formula C42H36N4O7 and a molecular weight of 708.77 g/mol. Its IUPAC name is (12aS)-9-[[3-[[(12aS)-6-hydroxy-8-methoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-hydroxyphenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name(12aS)-9-[[3-[[(12aS)-6-hydroxy-8-methoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-hydroxyphenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
PubChem CID166697482
Molecular FormulaC42H36N4O7
Molecular Weight708.77 g/mol
Exact Mass708.26
IUPAC Name(12aS)-9-[[3-[[(12aS)-6-hydroxy-8-methoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-hydroxyphenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
SMILESCOc1cc2c(cc1OCc1cc(O)cc(COc3cc4c(cc3OC)C(O)N3c5ccccc5C[C@H]3C=N4)c1)N=C[C@@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/C42H36N4O7/c1-50-37-16-31-33(43-20-28-14-26-7-3-5-9-35(26)45(28)41(31)48)18-39(37)52-22-24-11-25(13-30(47)12-24)23-53-40-19-34-32(17-38(40)51-2)42(49)46-29(21-44-34)15-27-8-4-6-10-36(27)46/h3-13,16-21,28-29,41,47-48H,14-15,22-23H2,1-2H3/t28-,29-,41?/m0/s1
InChIKeyYCPQJRRAEWVYDF-QDXITVTESA-N
XLogP6.99
TPSA125.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.77
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (12aS)-9-[[3-[[(12aS)-6-hydroxy-8-methoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-hydroxyphenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one with MolForge

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Related Compounds

(12aS)-9-[[3-hydroxy-5-(methoxymethyl)phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 163946573
9-[[3-[(dimethylamino)methyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 153369981
9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-hydroxyphenyl]methoxy]-8-methoxy-12a-methyl-13H-indolo[2,1-c][1,4]benzodiazepin-6-one
CID 153370008
methyl 4-[3,5-bis[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]butanoate
CID 75237728
(12aS)-8,9-dimethoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 90260204
(12aS)-9-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]propoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 46869221
(12aS)-9-[[3-[[(12aS)-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(methylamino)phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 122503101
(12aS)-9-[[3-(chloromethyl)-5-nitrophenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 126493349
methyl 3-[[(2S)-2-[[(2S)-2-[[3-[[(12aS)-6,8-dimethoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
CID 145028583
(12aR)-9-hydroxy-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 59440163
9-hydroxy-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 59440114
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]pentanamide
CID 121286906

Frequently Asked Questions

What is the IUPAC name of (12aS)-9-[[3-[[(12aS)-6-hydroxy-8-methoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-hydroxyphenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The IUPAC name of (12aS)-9-[[3-[[(12aS)-6-hydroxy-8-methoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-hydroxyphenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (CID 166697482) is (12aS)-9-[[3-[[(12aS)-6-hydroxy-8-methoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-hydroxyphenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.
What is the SMILES notation for (12aS)-9-[[3-[[(12aS)-6-hydroxy-8-methoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-hydroxyphenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The canonical SMILES for (12aS)-9-[[3-[[(12aS)-6-hydroxy-8-methoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-hydroxyphenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is COc1cc2c(cc1OCc1cc(O)cc(COc3cc4c(cc3OC)C(O)N3c5ccccc5C[C@H]3C=N4)c1)N=C[C@@H]1Cc3ccccc3N1C2=O.
What is the InChIKey of (12aS)-9-[[3-[[(12aS)-6-hydroxy-8-methoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-hydroxyphenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The InChIKey is YCPQJRRAEWVYDF-QDXITVTESA-N. The full InChI is InChI=1S/C42H36N4O7/c1-50-37-16-31-33(43-20-28-14-26-7-3-5-9-35(26)45(28)41(31)48)18-39(37)52-22-24-11-25(13-30(47)12-24)23-53-40-19-34-32(17-38(40)51-2)42(49)46-29(21-44-34)15-27-8-4-6-10-36(27)46/h3-13,16-21,28-29,41,47-48H,14-15,22-23H2,1-2H3/t28-,29-,41?/m0/s1.
What are the key properties of (12aS)-9-[[3-[[(12aS)-6-hydroxy-8-methoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-hydroxyphenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
(12aS)-9-[[3-[[(12aS)-6-hydroxy-8-methoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-hydroxyphenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one has a molecular weight of 708.77 g/mol, XLogP of 6.99, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-9-[[3-[[(12aS)-6-hydroxy-8-methoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-hydroxyphenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is sourced from PubChem (CID 166697482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).