(12aS)-9-[[3-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one

C42H40N4O6 — CID 137409893

IUPAC(12aS)-9-[[3-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one
SMILESCOc1cc(C(=O)N2c3ccccc3C[C@H]2C)c(N)cc1OCc1cccc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)c1
InChIInChI=1S/C42H40N4O6/c1-25-15-28-11-4-6-13-35(28)45(25)41(47)31-18-37(49-2)39(20-33(31)43)51-23-26-9-8-10-27(16-26)24-52-40-21-34-32(19-38(40)50-3)42(48)46-30(22-44-34)17-29-12-5-7-14-36(29)46/h4-14,16,18-21,25,30,44H,15,17,22-24,43H2,1-3H3/t25-,30+/m1/s1
InChIKeyMZPHSSSRVWMLJI-RNAHPLFWSA-N
MW696.80 g/mol
LogP7.03
Rot. Bonds9

About (12aS)-9-[[3-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one

(12aS)-9-[[3-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one (PubChem CID 137409893) has the molecular formula C42H40N4O6 and a molecular weight of 696.80 g/mol. Its IUPAC name is (12aS)-9-[[3-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name(12aS)-9-[[3-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one
PubChem CID137409893
Molecular FormulaC42H40N4O6
Molecular Weight696.80 g/mol
Exact Mass696.29
IUPAC Name(12aS)-9-[[3-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one
SMILESCOc1cc(C(=O)N2c3ccccc3C[C@H]2C)c(N)cc1OCc1cccc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)c1
InChIInChI=1S/C42H40N4O6/c1-25-15-28-11-4-6-13-35(28)45(25)41(47)31-18-37(49-2)39(20-33(31)43)51-23-26-9-8-10-27(16-26)24-52-40-21-34-32(19-38(40)50-3)42(48)46-30(22-44-34)17-29-12-5-7-14-36(29)46/h4-14,16,18-21,25,30,44H,15,17,22-24,43H2,1-3H3/t25-,30+/m1/s1
InChIKeyMZPHSSSRVWMLJI-RNAHPLFWSA-N
XLogP7.03
TPSA115.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.80
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (12aS)-9-[[3-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one with MolForge

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Related Compounds

(2,5-dioxocyclopentyl) 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]-5-(methylideneamino)phenoxy]methyl]-N-methylanilino]butanoate
CID 154934156
(2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]butanoate
CID 137409886
4-[[5-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-1-oxobutane-2-sulfonic acid
CID 135259411
methyl 5-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]pentanoate
CID 59440256
CID 162186385
CID 162186385
N-[3-[[2-methoxy-4-methyl-5-(methylamino)phenoxy]methyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-2-(methylamino)propanamide
CID 139542542
(2S)-N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(methoxymethyl)anilino]-1-oxopropan-2-yl]-2-(methylamino)propanamide
CID 166959678
[2-amino-4-(3-iodopropoxy)-5-methoxyphenyl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 134356839
(12aS)-9-methoxy-8-methyl-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 162289678
(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-nitrophenyl]methoxy]-8-methoxy-12-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 126613411
(12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-(2-methylpropylsulfanyl)ethyl]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;yttrium
CID 146899609
(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[(2S)-2-sulfanylpropyl]amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 88951816

Frequently Asked Questions

What is the IUPAC name of (12aS)-9-[[3-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The IUPAC name of (12aS)-9-[[3-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one (CID 137409893) is (12aS)-9-[[3-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one.
What is the SMILES notation for (12aS)-9-[[3-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The canonical SMILES for (12aS)-9-[[3-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one is COc1cc(C(=O)N2c3ccccc3C[C@H]2C)c(N)cc1OCc1cccc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)c1.
What is the InChIKey of (12aS)-9-[[3-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The InChIKey is MZPHSSSRVWMLJI-RNAHPLFWSA-N. The full InChI is InChI=1S/C42H40N4O6/c1-25-15-28-11-4-6-13-35(28)45(25)41(47)31-18-37(49-2)39(20-33(31)43)51-23-26-9-8-10-27(16-26)24-52-40-21-34-32(19-38(40)50-3)42(48)46-30(22-44-34)17-29-12-5-7-14-36(29)46/h4-14,16,18-21,25,30,44H,15,17,22-24,43H2,1-3H3/t25-,30+/m1/s1.
What are the key properties of (12aS)-9-[[3-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one?
(12aS)-9-[[3-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one has a molecular weight of 696.80 g/mol, XLogP of 7.03, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-9-[[3-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one is sourced from PubChem (CID 137409893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).