(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

C44H43N5O6 — CID 174218908

IUPAC(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
SMILESCNc1cc(OCc2cc(N)cc(COc3cc4c(cc3OC)CC(=O)N3c5ccccc5C[C@H]3/C=N\4)c2)c(OC)cc1C(=O)N1CCCc2ccccc21
InChIInChI=1S/C44H43N5O6/c1-46-36-23-42(40(53-3)21-34(36)44(51)48-14-8-11-29-9-4-6-12-37(29)48)55-26-28-15-27(16-32(45)17-28)25-54-41-22-35-31(19-39(41)52-2)20-43(50)49-33(24-47-35)18-30-10-5-7-13-38(30)49/h4-7,9-10,12-13,15-17,19,21-24,33,46H,8,11,14,18,20,25-26,45H2,1-3H3/b47-24-/t33-/m0/s1
InChIKeyWAQXCUVMMGBFHB-CFEMZTEHSA-N
MW737.86 g/mol
LogP7.30
Rot. Bonds10

About (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

(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 (PubChem CID 174218908) has the molecular formula C44H43N5O6 and a molecular weight of 737.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID174218908
Molecular FormulaC44H43N5O6
Molecular Weight737.86 g/mol
Exact Mass737.32
IUPAC Name(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
SMILESCNc1cc(OCc2cc(N)cc(COc3cc4c(cc3OC)CC(=O)N3c5ccccc5C[C@H]3/C=N\4)c2)c(OC)cc1C(=O)N1CCCc2ccccc21
InChIInChI=1S/C44H43N5O6/c1-46-36-23-42(40(53-3)21-34(36)44(51)48-14-8-11-29-9-4-6-12-37(29)48)55-26-28-15-27(16-32(45)17-28)25-54-41-22-35-31(19-39(41)52-2)20-43(50)49-33(24-47-35)18-30-10-5-7-13-38(30)49/h4-7,9-10,12-13,15-17,19,21-24,33,46H,8,11,14,18,20,25-26,45H2,1-3H3/b47-24-/t33-/m0/s1
InChIKeyWAQXCUVMMGBFHB-CFEMZTEHSA-N
XLogP7.30
TPSA127.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.86
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
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
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
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
4-[[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]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]butanamide
CID 118650662
(2,5-dioxopyrrolidin-1-yl) 4-[[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]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]butanoate
CID 145224308
(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
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
3-[2-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]ethoxyperoxy]propanoic acid
CID 91035754
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-hydroxy-5-(methoxymethyl)phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 163946573

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNc1cc(OCc2cc(N)cc(COc3cc4c(cc3OC)CC(=O)N3c5ccccc5C[C@H]3/C=N\4)c2)c(OC)cc1C(=O)N1CCCc2ccccc21.
What is the InChIKey of (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?
The InChIKey is WAQXCUVMMGBFHB-CFEMZTEHSA-N. The full InChI is InChI=1S/C44H43N5O6/c1-46-36-23-42(40(53-3)21-34(36)44(51)48-14-8-11-29-9-4-6-12-37(29)48)55-26-28-15-27(16-32(45)17-28)25-54-41-22-35-31(19-39(41)52-2)20-43(50)49-33(24-47-35)18-30-10-5-7-13-38(30)49/h4-7,9-10,12-13,15-17,19,21-24,33,46H,8,11,14,18,20,25-26,45H2,1-3H3/b47-24-/t33-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 737.86 g/mol, XLogP of 7.30, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 174218908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).