(12aS)-9-[[3-hydroxy-5-(methoxymethyl)phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

C26H24N2O5 — CID 163946573

IUPAC(12aS)-9-[[3-hydroxy-5-(methoxymethyl)phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
SMILESCOCc1cc(O)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1
InChIInChI=1S/C26H24N2O5/c1-31-14-16-7-17(9-20(29)8-16)15-33-25-12-22-21(11-24(25)32-2)26(30)28-19(13-27-22)10-18-5-3-4-6-23(18)28/h3-9,11-13,19,29H,10,14-15H2,1-2H3/t19-/m0/s1
InChIKeyRVPUMOWNTNAXLZ-IBGZPJMESA-N
MW444.49 g/mol
LogP4.41
Rot. Bonds6

About (12aS)-9-[[3-hydroxy-5-(methoxymethyl)phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

(12aS)-9-[[3-hydroxy-5-(methoxymethyl)phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (PubChem CID 163946573) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is (12aS)-9-[[3-hydroxy-5-(methoxymethyl)phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name(12aS)-9-[[3-hydroxy-5-(methoxymethyl)phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
PubChem CID163946573
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name(12aS)-9-[[3-hydroxy-5-(methoxymethyl)phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
SMILESCOCc1cc(O)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1
InChIInChI=1S/C26H24N2O5/c1-31-14-16-7-17(9-20(29)8-16)15-33-25-12-22-21(11-24(25)32-2)26(30)28-19(13-27-22)10-18-5-3-4-6-23(18)28/h3-9,11-13,19,29H,10,14-15H2,1-2H3/t19-/m0/s1
InChIKeyRVPUMOWNTNAXLZ-IBGZPJMESA-N
XLogP4.41
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
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
(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
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)-9-[[3-(chloromethyl)-5-nitrophenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 126493349
(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
9-hydroxy-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 59440114
(12aR)-9-hydroxy-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 59440163
(12aS)-9-[[3-(methoxymethyl)-5-nitrophenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 126609255
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-hydroxy-5-(methoxymethyl)phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The IUPAC name of (12aS)-9-[[3-hydroxy-5-(methoxymethyl)phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (CID 163946573) is (12aS)-9-[[3-hydroxy-5-(methoxymethyl)phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.
What is the SMILES notation for (12aS)-9-[[3-hydroxy-5-(methoxymethyl)phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The canonical SMILES for (12aS)-9-[[3-hydroxy-5-(methoxymethyl)phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is COCc1cc(O)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.
What is the InChIKey of (12aS)-9-[[3-hydroxy-5-(methoxymethyl)phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The InChIKey is RVPUMOWNTNAXLZ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H24N2O5/c1-31-14-16-7-17(9-20(29)8-16)15-33-25-12-22-21(11-24(25)32-2)26(30)28-19(13-27-22)10-18-5-3-4-6-23(18)28/h3-9,11-13,19,29H,10,14-15H2,1-2H3/t19-/m0/s1.
What are the key properties of (12aS)-9-[[3-hydroxy-5-(methoxymethyl)phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
(12aS)-9-[[3-hydroxy-5-(methoxymethyl)phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one has a molecular weight of 444.49 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-9-[[3-hydroxy-5-(methoxymethyl)phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is sourced from PubChem (CID 163946573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).