(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[methyl(4-oxopentyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

C48H45N5O7 — CID 59440086

IUPAC(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[methyl(4-oxopentyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
SMILESCOc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(N(C)CCCC(C)=O)c1)N=C[C@@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/C48H45N5O7/c1-29(54)10-9-15-51(2)34-17-30(27-59-45-23-39-37(21-43(45)57-3)47(55)52-35(25-49-39)19-32-11-5-7-13-41(32)52)16-31(18-34)28-60-46-24-40-38(22-44(46)58-4)48(56)53-36(26-50-40)20-33-12-6-8-14-42(33)53/h5-8,11-14,16-18,21-26,35-36H,9-10,15,19-20,27-28H2,1-4H3/t35-,36-/m0/s1
InChIKeyAFWALZSTFXQCAV-ZPGRZCPFSA-N
MW803.92 g/mol
LogP8.24
Rot. Bonds13

About (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[methyl(4-oxopentyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[methyl(4-oxopentyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (PubChem CID 59440086) has the molecular formula C48H45N5O7 and a molecular weight of 803.92 g/mol. Its IUPAC name is (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[methyl(4-oxopentyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[methyl(4-oxopentyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
PubChem CID59440086
Molecular FormulaC48H45N5O7
Molecular Weight803.92 g/mol
Exact Mass803.33
IUPAC Name(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[methyl(4-oxopentyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
SMILESCOc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(N(C)CCCC(C)=O)c1)N=C[C@@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/C48H45N5O7/c1-29(54)10-9-15-51(2)34-17-30(27-59-45-23-39-37(21-43(45)57-3)47(55)52-35(25-49-39)19-32-11-5-7-13-41(32)52)16-31(18-34)28-60-46-24-40-38(22-44(46)58-4)48(56)53-36(26-50-40)20-33-12-6-8-14-42(33)53/h5-8,11-14,16-18,21-26,35-36H,9-10,15,19-20,27-28H2,1-4H3/t35-,36-/m0/s1
InChIKeyAFWALZSTFXQCAV-ZPGRZCPFSA-N
XLogP8.24
TPSA122.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.92
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[methyl(4-oxopentyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[methyl(4-oxopentyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The IUPAC name of (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[methyl(4-oxopentyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (CID 59440086) is (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[methyl(4-oxopentyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.
What is the SMILES notation for (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[methyl(4-oxopentyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The canonical SMILES for (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[methyl(4-oxopentyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(N(C)CCCC(C)=O)c1)N=C[C@@H]1Cc3ccccc3N1C2=O.
What is the InChIKey of (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[methyl(4-oxopentyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The InChIKey is AFWALZSTFXQCAV-ZPGRZCPFSA-N. The full InChI is InChI=1S/C48H45N5O7/c1-29(54)10-9-15-51(2)34-17-30(27-59-45-23-39-37(21-43(45)57-3)47(55)52-35(25-49-39)19-32-11-5-7-13-41(32)52)16-31(18-34)28-60-46-24-40-38(22-44(46)58-4)48(56)53-36(26-50-40)20-33-12-6-8-14-42(33)53/h5-8,11-14,16-18,21-26,35-36H,9-10,15,19-20,27-28H2,1-4H3/t35-,36-/m0/s1.
What are the key properties of (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[methyl(4-oxopentyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[methyl(4-oxopentyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one has a molecular weight of 803.92 g/mol, XLogP of 8.24, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[methyl(4-oxopentyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is sourced from PubChem (CID 59440086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).