amino (12aS)-9-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]peroxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate

C35H29N5O8 — CID 155174685

IUPACamino (12aS)-9-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]peroxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate
SMILESCOc1cc2c(cc1OOc1cc3c(cc1OC)C(=O)N1c4ccccc4C[C@H]1CN3C(=O)ON)N=C[C@@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/C35H29N5O8/c1-44-29-13-23-25(37-17-21-11-19-7-3-5-9-26(19)39(21)33(23)41)15-31(29)47-48-32-16-28-24(14-30(32)45-2)34(42)40-22(18-38(28)35(43)46-36)12-20-8-4-6-10-27(20)40/h3-10,13-17,21-22H,11-12,18,36H2,1-2H3/t21-,22-/m0/s1
InChIKeyAEXQEWQUTXCCPJ-VXKWHMMOSA-N
MW647.64 g/mol
LogP4.77
Rot. Bonds5

About amino (12aS)-9-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]peroxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate

amino (12aS)-9-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]peroxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate (PubChem CID 155174685) has the molecular formula C35H29N5O8 and a molecular weight of 647.64 g/mol. Its IUPAC name is amino (12aS)-9-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]peroxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate.

Molecular Properties

Compound Nameamino (12aS)-9-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]peroxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate
PubChem CID155174685
Molecular FormulaC35H29N5O8
Molecular Weight647.64 g/mol
Exact Mass647.20
IUPAC Nameamino (12aS)-9-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]peroxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate
SMILESCOc1cc2c(cc1OOc1cc3c(cc1OC)C(=O)N1c4ccccc4C[C@H]1CN3C(=O)ON)N=C[C@@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/C35H29N5O8/c1-44-29-13-23-25(37-17-21-11-19-7-3-5-9-26(19)39(21)33(23)41)15-31(29)47-48-32-16-28-24(14-30(32)45-2)34(42)40-22(18-38(28)35(43)46-36)12-20-8-4-6-10-27(20)40/h3-10,13-17,21-22H,11-12,18,36H2,1-2H3/t21-,22-/m0/s1
InChIKeyAEXQEWQUTXCCPJ-VXKWHMMOSA-N
XLogP4.77
TPSA145.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.64
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze amino (12aS)-9-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]peroxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate with MolForge

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Related Compounds

(12aS)-8,9-dimethoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 90260204
(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
(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 (E)-4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]-3-methylbut-2-enoate
CID 90260047
8-methoxy-9-nitroso-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 139542623
8-methoxy-9-(2-methylidenebut-3-enoxy)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 90768707
(12aS)-9-[[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl-ethylphosphoryl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 122413128
(12aS)-9-[[3-hydroxy-5-(methoxymethyl)phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 163946573
8-methoxy-9-(2-methylidenepent-3-enoxy)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 123805016
[4-[[(2S)-2-[[(2S)-2-[(6-methoxy-6-oxohexanoyl)sulfamoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (12aS)-9-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate
CID 162767521
6-[[(2S)-1-[[(2S)-1-[4-[[(12aS)-9-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carbonyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]sulfamoylamino]-6-oxohexanoic acid
CID 162767519

Frequently Asked Questions

What is the IUPAC name of amino (12aS)-9-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]peroxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate?
The IUPAC name of amino (12aS)-9-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]peroxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate (CID 155174685) is amino (12aS)-9-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]peroxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate.
What is the SMILES notation for amino (12aS)-9-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]peroxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate?
The canonical SMILES for amino (12aS)-9-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]peroxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate is COc1cc2c(cc1OOc1cc3c(cc1OC)C(=O)N1c4ccccc4C[C@H]1CN3C(=O)ON)N=C[C@@H]1Cc3ccccc3N1C2=O.
What is the InChIKey of amino (12aS)-9-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]peroxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate?
The InChIKey is AEXQEWQUTXCCPJ-VXKWHMMOSA-N. The full InChI is InChI=1S/C35H29N5O8/c1-44-29-13-23-25(37-17-21-11-19-7-3-5-9-26(19)39(21)33(23)41)15-31(29)47-48-32-16-28-24(14-30(32)45-2)34(42)40-22(18-38(28)35(43)46-36)12-20-8-4-6-10-27(20)40/h3-10,13-17,21-22H,11-12,18,36H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of amino (12aS)-9-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]peroxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate?
amino (12aS)-9-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]peroxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate has a molecular weight of 647.64 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for amino (12aS)-9-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]peroxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate is sourced from PubChem (CID 155174685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).