methyl 4-[[8-methoxy-9-[(3-methylphenyl)methoxy]-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl]amino]-4-oxobutanoate

C30H29N3O6 — CID 122502715

IUPACmethyl 4-[[8-methoxy-9-[(3-methylphenyl)methoxy]-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc2c(c1)N1C(=O)c3cc(OC)c(OCc4cccc(C)c4)cc3N=CC1C2
InChIInChI=1S/C30H29N3O6/c1-18-5-4-6-19(11-18)17-39-27-15-24-23(14-26(27)37-2)30(36)33-22(16-31-24)12-20-7-8-21(13-25(20)33)32-28(34)9-10-29(35)38-3/h4-8,11,13-16,22H,9-10,12,17H2,1-3H3,(H,32,34)
InChIKeyKGBHHMMGEDKSHM-UHFFFAOYSA-N
MW527.58 g/mol
LogP4.76
Rot. Bonds8

About methyl 4-[[8-methoxy-9-[(3-methylphenyl)methoxy]-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl]amino]-4-oxobutanoate

methyl 4-[[8-methoxy-9-[(3-methylphenyl)methoxy]-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl]amino]-4-oxobutanoate (PubChem CID 122502715) has the molecular formula C30H29N3O6 and a molecular weight of 527.58 g/mol. Its IUPAC name is methyl 4-[[8-methoxy-9-[(3-methylphenyl)methoxy]-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[8-methoxy-9-[(3-methylphenyl)methoxy]-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl]amino]-4-oxobutanoate
PubChem CID122502715
Molecular FormulaC30H29N3O6
Molecular Weight527.58 g/mol
Exact Mass527.21
IUPAC Namemethyl 4-[[8-methoxy-9-[(3-methylphenyl)methoxy]-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc2c(c1)N1C(=O)c3cc(OC)c(OCc4cccc(C)c4)cc3N=CC1C2
InChIInChI=1S/C30H29N3O6/c1-18-5-4-6-19(11-18)17-39-27-15-24-23(14-26(27)37-2)30(36)33-22(16-31-24)12-20-7-8-21(13-25(20)33)32-28(34)9-10-29(35)38-3/h4-8,11,13-16,22H,9-10,12,17H2,1-3H3,(H,32,34)
InChIKeyKGBHHMMGEDKSHM-UHFFFAOYSA-N
XLogP4.76
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[8-methoxy-9-[(3-methylphenyl)methoxy]-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl]amino]-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(9-hydroxy-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl)amino]-4-oxobutanoate
CID 59440215
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
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
N-[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-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl]-4-methyl-4-(methyldisulfanyl)pentanamide
CID 129299113
6-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]methoxy]-5-methoxy-1,9-diazatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,9,10,13,15,17-octaen-2-one
CID 155174627
(12aS)-9-[[3-hydroxy-5-(methoxymethyl)phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 163946573
methyl 6-[[(2S)-1-[[(2S)-1-[3-(methoxymethyl)-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate
CID 146605967
(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
N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide
CID 157356359
methyl 4-[[2-[[2-[[2-[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]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate
CID 157346896
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
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]-4-methyl-4-propan-2-ylsulfanylpentanamide;N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;methane;N-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;N-[3-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-5-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide
CID 162076950

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[8-methoxy-9-[(3-methylphenyl)methoxy]-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl]amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[8-methoxy-9-[(3-methylphenyl)methoxy]-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl]amino]-4-oxobutanoate (CID 122502715) is methyl 4-[[8-methoxy-9-[(3-methylphenyl)methoxy]-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl]amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[8-methoxy-9-[(3-methylphenyl)methoxy]-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl]amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[8-methoxy-9-[(3-methylphenyl)methoxy]-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl]amino]-4-oxobutanoate is COC(=O)CCC(=O)Nc1ccc2c(c1)N1C(=O)c3cc(OC)c(OCc4cccc(C)c4)cc3N=CC1C2.
What is the InChIKey of methyl 4-[[8-methoxy-9-[(3-methylphenyl)methoxy]-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl]amino]-4-oxobutanoate?
The InChIKey is KGBHHMMGEDKSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O6/c1-18-5-4-6-19(11-18)17-39-27-15-24-23(14-26(27)37-2)30(36)33-22(16-31-24)12-20-7-8-21(13-25(20)33)32-28(34)9-10-29(35)38-3/h4-8,11,13-16,22H,9-10,12,17H2,1-3H3,(H,32,34).
What are the key properties of methyl 4-[[8-methoxy-9-[(3-methylphenyl)methoxy]-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl]amino]-4-oxobutanoate?
methyl 4-[[8-methoxy-9-[(3-methylphenyl)methoxy]-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl]amino]-4-oxobutanoate has a molecular weight of 527.58 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[8-methoxy-9-[(3-methylphenyl)methoxy]-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 122502715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).