methane;8-methoxy-9-[[3-[[2-methoxy-5-(methylamino)-4-(2,3,4,5-tetrahydroindole-1-carbonyl)phenoxy]methyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

C43H44N4O6 — CID 145236933

IUPACmethane;8-methoxy-9-[[3-[[2-methoxy-5-(methylamino)-4-(2,3,4,5-tetrahydroindole-1-carbonyl)phenoxy]methyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
SMILESC.CNc1cc(OCc2cccc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5CC3C=N4)c2)c(OC)cc1C(=O)N1CCC2=C1C=CCC2
InChIInChI=1S/C42H40N4O6.CH4/c1-43-33-21-39(37(49-2)19-31(33)41(47)45-16-15-28-11-4-6-13-35(28)45)51-24-26-9-8-10-27(17-26)25-52-40-22-34-32(20-38(40)50-3)42(48)46-30(23-44-34)18-29-12-5-7-14-36(29)46;/h5-10,12-14,17,19-23,30,43H,4,11,15-16,18,24-25H2,1-3H3;1H4
InChIKeyAQNUDCQQLYABEV-UHFFFAOYSA-N
MW712.85 g/mol
LogP8.28
Rot. Bonds10

About methane;8-methoxy-9-[[3-[[2-methoxy-5-(methylamino)-4-(2,3,4,5-tetrahydroindole-1-carbonyl)phenoxy]methyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

methane;8-methoxy-9-[[3-[[2-methoxy-5-(methylamino)-4-(2,3,4,5-tetrahydroindole-1-carbonyl)phenoxy]methyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (PubChem CID 145236933) has the molecular formula C43H44N4O6 and a molecular weight of 712.85 g/mol. Its IUPAC name is methane;8-methoxy-9-[[3-[[2-methoxy-5-(methylamino)-4-(2,3,4,5-tetrahydroindole-1-carbonyl)phenoxy]methyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Namemethane;8-methoxy-9-[[3-[[2-methoxy-5-(methylamino)-4-(2,3,4,5-tetrahydroindole-1-carbonyl)phenoxy]methyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
PubChem CID145236933
Molecular FormulaC43H44N4O6
Molecular Weight712.85 g/mol
Exact Mass712.33
IUPAC Namemethane;8-methoxy-9-[[3-[[2-methoxy-5-(methylamino)-4-(2,3,4,5-tetrahydroindole-1-carbonyl)phenoxy]methyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
SMILESC.CNc1cc(OCc2cccc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5CC3C=N4)c2)c(OC)cc1C(=O)N1CCC2=C1C=CCC2
InChIInChI=1S/C42H40N4O6.CH4/c1-43-33-21-39(37(49-2)19-31(33)41(47)45-16-15-28-11-4-6-13-35(28)45)51-24-26-9-8-10-27(17-26)25-52-40-22-34-32(20-38(40)50-3)42(48)46-30(23-44-34)18-29-12-5-7-14-36(29)46;/h5-10,12-14,17,19-23,30,43H,4,11,15-16,18,24-25H2,1-3H3;1H4
InChIKeyAQNUDCQQLYABEV-UHFFFAOYSA-N
XLogP8.28
TPSA101.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.85
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze methane;8-methoxy-9-[[3-[[2-methoxy-5-(methylamino)-4-(2,3,4,5-tetrahydroindole-1-carbonyl)phenoxy]methyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one with MolForge

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Related Compounds

9-[5-[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]pentoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 155174769
(4R)-N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]phenyl]-4-methylsulfanylpentanamide
CID 121458885
6-[[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoic acid
CID 170122129
methyl 5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(ethylamino)-2-methoxyphenoxy]methyl]phenoxy]pentanoate
CID 154934330
(12aS)-8-methoxy-9-[[3-[[2-methyl-5-(methylamino)-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]-5-nitrophenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 157336955
(1S)-6-[[3-amino-5-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]phenyl]methoxy]-7-methoxy-3,12-diazatetracyclo[10.7.0.04,9.013,18]nonadeca-2,4,6,8,13,15,17-heptaen-11-one
CID 174218908
3-[[5-[[(2S)-1-formyl-2,3,4,5-tetrahydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]benzoic acid
CID 145028605
(12aS)-9-[[3-hydroxy-5-(methoxymethyl)phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 163946573
9-[3-[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]propoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 155174770
(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
methyl (E)-3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-4-[4-(2,3-dihydroindole-1-carbonyl)-5-(ethylamino)-2-methoxyphenoxy]but-2-enoate
CID 154934227
(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

Frequently Asked Questions

What is the IUPAC name of methane;8-methoxy-9-[[3-[[2-methoxy-5-(methylamino)-4-(2,3,4,5-tetrahydroindole-1-carbonyl)phenoxy]methyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The IUPAC name of methane;8-methoxy-9-[[3-[[2-methoxy-5-(methylamino)-4-(2,3,4,5-tetrahydroindole-1-carbonyl)phenoxy]methyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (CID 145236933) is methane;8-methoxy-9-[[3-[[2-methoxy-5-(methylamino)-4-(2,3,4,5-tetrahydroindole-1-carbonyl)phenoxy]methyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.
What is the SMILES notation for methane;8-methoxy-9-[[3-[[2-methoxy-5-(methylamino)-4-(2,3,4,5-tetrahydroindole-1-carbonyl)phenoxy]methyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The canonical SMILES for methane;8-methoxy-9-[[3-[[2-methoxy-5-(methylamino)-4-(2,3,4,5-tetrahydroindole-1-carbonyl)phenoxy]methyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is C.CNc1cc(OCc2cccc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5CC3C=N4)c2)c(OC)cc1C(=O)N1CCC2=C1C=CCC2.
What is the InChIKey of methane;8-methoxy-9-[[3-[[2-methoxy-5-(methylamino)-4-(2,3,4,5-tetrahydroindole-1-carbonyl)phenoxy]methyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The InChIKey is AQNUDCQQLYABEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N4O6.CH4/c1-43-33-21-39(37(49-2)19-31(33)41(47)45-16-15-28-11-4-6-13-35(28)45)51-24-26-9-8-10-27(17-26)25-52-40-22-34-32(20-38(40)50-3)42(48)46-30(23-44-34)18-29-12-5-7-14-36(29)46;/h5-10,12-14,17,19-23,30,43H,4,11,15-16,18,24-25H2,1-3H3;1H4.
What are the key properties of methane;8-methoxy-9-[[3-[[2-methoxy-5-(methylamino)-4-(2,3,4,5-tetrahydroindole-1-carbonyl)phenoxy]methyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
methane;8-methoxy-9-[[3-[[2-methoxy-5-(methylamino)-4-(2,3,4,5-tetrahydroindole-1-carbonyl)phenoxy]methyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one has a molecular weight of 712.85 g/mol, XLogP of 8.28, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;8-methoxy-9-[[3-[[2-methoxy-5-(methylamino)-4-(2,3,4,5-tetrahydroindole-1-carbonyl)phenoxy]methyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is sourced from PubChem (CID 145236933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).