3-[[3-[2-[(1S)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-8-[4-(methylaminosulfanyl)phenyl]-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one

C43H40N4O5S — CID 154664500

IUPAC3-[[3-[2-[(1S)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-8-[4-(methylaminosulfanyl)phenyl]-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one
SMILESCNSc1ccc(C2=CCN3C(=O)c4cc(OC)c(OCc5cccc(CC(=O)N6C[C@@H](C)c7c6cc(O)c6ccccc76)c5)cc4N=CC3C2)cc1
InChIInChI=1S/C43H40N4O5S/c1-26-24-47(37-22-38(48)33-9-4-5-10-34(33)42(26)37)41(49)18-27-7-6-8-28(17-27)25-52-40-21-36-35(20-39(40)51-3)43(50)46-16-15-30(19-31(46)23-45-36)29-11-13-32(14-12-29)53-44-2/h4-15,17,20-23,26,31,44,48H,16,18-19,24-25H2,1-3H3/t26-,31?/m1/s1
InChIKeyUSWIXIOICFZVRM-SYQKMTEESA-N
MW724.88 g/mol
LogP8.07
Rot. Bonds9

About 3-[[3-[2-[(1S)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-8-[4-(methylaminosulfanyl)phenyl]-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one

3-[[3-[2-[(1S)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-8-[4-(methylaminosulfanyl)phenyl]-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one (PubChem CID 154664500) has the molecular formula C43H40N4O5S and a molecular weight of 724.88 g/mol. Its IUPAC name is 3-[[3-[2-[(1S)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-8-[4-(methylaminosulfanyl)phenyl]-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one.

Molecular Properties

Compound Name3-[[3-[2-[(1S)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-8-[4-(methylaminosulfanyl)phenyl]-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one
PubChem CID154664500
Molecular FormulaC43H40N4O5S
Molecular Weight724.88 g/mol
Exact Mass724.27
IUPAC Name3-[[3-[2-[(1S)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-8-[4-(methylaminosulfanyl)phenyl]-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one
SMILESCNSc1ccc(C2=CCN3C(=O)c4cc(OC)c(OCc5cccc(CC(=O)N6C[C@@H](C)c7c6cc(O)c6ccccc76)c5)cc4N=CC3C2)cc1
InChIInChI=1S/C43H40N4O5S/c1-26-24-47(37-22-38(48)33-9-4-5-10-34(33)42(26)37)41(49)18-27-7-6-8-28(17-27)25-52-40-21-36-35(20-39(40)51-3)43(50)46-16-15-30(19-31(46)23-45-36)29-11-13-32(14-12-29)53-44-2/h4-15,17,20-23,26,31,44,48H,16,18-19,24-25H2,1-3H3/t26-,31?/m1/s1
InChIKeyUSWIXIOICFZVRM-SYQKMTEESA-N
XLogP8.07
TPSA103.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.88
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[3-[2-[(1S)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-8-[4-(methylaminosulfanyl)phenyl]-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one with MolForge

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Related Compounds

3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one
CID 142536188
4-[(6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[[6-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]-2-pyridinyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[8-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-8-oxooctoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide
CID 165105639
4-[(6aS)-3-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzothiophen-3-yl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide
CID 164715922
(6aS)-3-[[6-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]-2-pyridinyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 135164494
(6aS)-3-[6-(5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 10984401
(6aS)-3-[[3-amino-5-[2-[(1S)-5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 135164489
4-[(6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;prop-2-enyl (6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-6-hydroxy-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 165026706
(6aS)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 11006239
(6aS)-3-[[3-[[(6aS)-2-methoxy-6a,7,12,14-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 153286519
(6S)-12-methoxy-11-[[3-[[(6S)-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-yl]oxymethyl]phenyl]methoxy]-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-2-one
CID 165045026
(6aS)-3-[[4-[(1S)-1-(chloromethyl)-5-(methylamino)-1,2-dihydrobenzo[e]indole-3-carbonyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 135164480
4-[(6aS)-3-[[6-[[(6aS)-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;prop-2-enyl (6aS)-3-[[6-[[(6aS)-2,6-dimethoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2,6-dimethoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 160510454

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[2-[(1S)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-8-[4-(methylaminosulfanyl)phenyl]-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one?
The IUPAC name of 3-[[3-[2-[(1S)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-8-[4-(methylaminosulfanyl)phenyl]-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one (CID 154664500) is 3-[[3-[2-[(1S)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-8-[4-(methylaminosulfanyl)phenyl]-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one.
What is the SMILES notation for 3-[[3-[2-[(1S)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-8-[4-(methylaminosulfanyl)phenyl]-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one?
The canonical SMILES for 3-[[3-[2-[(1S)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-8-[4-(methylaminosulfanyl)phenyl]-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one is CNSc1ccc(C2=CCN3C(=O)c4cc(OC)c(OCc5cccc(CC(=O)N6C[C@@H](C)c7c6cc(O)c6ccccc76)c5)cc4N=CC3C2)cc1.
What is the InChIKey of 3-[[3-[2-[(1S)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-8-[4-(methylaminosulfanyl)phenyl]-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one?
The InChIKey is USWIXIOICFZVRM-SYQKMTEESA-N. The full InChI is InChI=1S/C43H40N4O5S/c1-26-24-47(37-22-38(48)33-9-4-5-10-34(33)42(26)37)41(49)18-27-7-6-8-28(17-27)25-52-40-21-36-35(20-39(40)51-3)43(50)46-16-15-30(19-31(46)23-45-36)29-11-13-32(14-12-29)53-44-2/h4-15,17,20-23,26,31,44,48H,16,18-19,24-25H2,1-3H3/t26-,31?/m1/s1.
What are the key properties of 3-[[3-[2-[(1S)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-8-[4-(methylaminosulfanyl)phenyl]-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one?
3-[[3-[2-[(1S)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-8-[4-(methylaminosulfanyl)phenyl]-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one has a molecular weight of 724.88 g/mol, XLogP of 8.07, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[2-[(1S)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-8-[4-(methylaminosulfanyl)phenyl]-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one is sourced from PubChem (CID 154664500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).