(5aS)-3-[[3-[[4-(2,3,3a,7a-tetrahydroindole-1-carbonyl)-5-amino-2-methoxyphenoxy]methyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfanylpropyl)amino]phenyl]methoxy]-2-methoxy-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-12-one

C52H63N5O9S — CID 148648140

IUPAC(5aS)-3-[[3-[[4-(2,3,3a,7a-tetrahydroindole-1-carbonyl)-5-amino-2-methoxyphenoxy]methyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfanylpropyl)amino]phenyl]methoxy]-2-methoxy-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-12-one
SMILESCOCCOCCOCCN(CC(C)(C)SC)c1cc(COc2cc(N)c(C(=O)N3CCC4C=CC=CC43)cc2OC)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2N3)c1
InChIInChI=1S/C52H63N5O9S/c1-52(2,67-6)33-55(17-18-63-21-22-64-20-19-60-3)38-24-34(31-65-47-29-41(53)39(27-45(47)61-4)50(58)56-16-15-36-11-7-9-13-43(36)56)23-35(25-38)32-66-48-30-42-40(28-46(48)62-5)51(59)57-44-14-10-8-12-37(44)26-49(57)54-42/h7-14,23-25,27-30,36,43,49,54H,15-22,26,31-33,53H2,1-6H3/t36?,43?,49-/m0/s1
InChIKeyNLJNPDWSYPGOHN-ARWLSMGSSA-N
MW934.17 g/mol
LogP7.98
Rot. Bonds22

About (5aS)-3-[[3-[[4-(2,3,3a,7a-tetrahydroindole-1-carbonyl)-5-amino-2-methoxyphenoxy]methyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfanylpropyl)amino]phenyl]methoxy]-2-methoxy-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-12-one

(5aS)-3-[[3-[[4-(2,3,3a,7a-tetrahydroindole-1-carbonyl)-5-amino-2-methoxyphenoxy]methyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfanylpropyl)amino]phenyl]methoxy]-2-methoxy-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-12-one (PubChem CID 148648140) has the molecular formula C52H63N5O9S and a molecular weight of 934.17 g/mol. Its IUPAC name is (5aS)-3-[[3-[[4-(2,3,3a,7a-tetrahydroindole-1-carbonyl)-5-amino-2-methoxyphenoxy]methyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfanylpropyl)amino]phenyl]methoxy]-2-methoxy-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-12-one.

Molecular Properties

Compound Name(5aS)-3-[[3-[[4-(2,3,3a,7a-tetrahydroindole-1-carbonyl)-5-amino-2-methoxyphenoxy]methyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfanylpropyl)amino]phenyl]methoxy]-2-methoxy-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-12-one
PubChem CID148648140
Molecular FormulaC52H63N5O9S
Molecular Weight934.17 g/mol
Exact Mass933.43
IUPAC Name(5aS)-3-[[3-[[4-(2,3,3a,7a-tetrahydroindole-1-carbonyl)-5-amino-2-methoxyphenoxy]methyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfanylpropyl)amino]phenyl]methoxy]-2-methoxy-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-12-one
SMILESCOCCOCCOCCN(CC(C)(C)SC)c1cc(COc2cc(N)c(C(=O)N3CCC4C=CC=CC43)cc2OC)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2N3)c1
InChIInChI=1S/C52H63N5O9S/c1-52(2,67-6)33-55(17-18-63-21-22-64-20-19-60-3)38-24-34(31-65-47-29-41(53)39(27-45(47)61-4)50(58)56-16-15-36-11-7-9-13-43(36)56)23-35(25-38)32-66-48-30-42-40(28-46(48)62-5)51(59)57-44-14-10-8-12-37(44)26-49(57)54-42/h7-14,23-25,27-30,36,43,49,54H,15-22,26,31-33,53H2,1-6H3/t36?,43?,49-/m0/s1
InChIKeyNLJNPDWSYPGOHN-ARWLSMGSSA-N
XLogP7.98
TPSA146.52 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.17
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (5aS)-3-[[3-[[4-(2,3,3a,7a-tetrahydroindole-1-carbonyl)-5-amino-2-methoxyphenoxy]methyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfanylpropyl)amino]phenyl]methoxy]-2-methoxy-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-12-one with MolForge

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Related Compounds

(5aS)-3-[[3-(iodomethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-2-methoxy-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-12-one
CID 146333112
(12aS)-8-methoxy-9-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]-5-[(2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 158428189
(12aS)-9-[[3-ethyl-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 137409895
9-[[3-(chloromethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 146613124
(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
(2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-hydroxypropan-2-yl]disulfanyl]butanoate
CID 163698784
(2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-2-methylsulfonylbutanoate
CID 66556905
9-[[3-(chloromethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 145236890
1-[[1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-4-oxohexane-3-sulfonic acid
CID 164988313
(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
(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 158064552
(12aS)-9-[[3-(hydroxymethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-2-methyl-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 146641178

Frequently Asked Questions

What is the IUPAC name of (5aS)-3-[[3-[[4-(2,3,3a,7a-tetrahydroindole-1-carbonyl)-5-amino-2-methoxyphenoxy]methyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfanylpropyl)amino]phenyl]methoxy]-2-methoxy-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-12-one?
The IUPAC name of (5aS)-3-[[3-[[4-(2,3,3a,7a-tetrahydroindole-1-carbonyl)-5-amino-2-methoxyphenoxy]methyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfanylpropyl)amino]phenyl]methoxy]-2-methoxy-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-12-one (CID 148648140) is (5aS)-3-[[3-[[4-(2,3,3a,7a-tetrahydroindole-1-carbonyl)-5-amino-2-methoxyphenoxy]methyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfanylpropyl)amino]phenyl]methoxy]-2-methoxy-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-12-one.
What is the SMILES notation for (5aS)-3-[[3-[[4-(2,3,3a,7a-tetrahydroindole-1-carbonyl)-5-amino-2-methoxyphenoxy]methyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfanylpropyl)amino]phenyl]methoxy]-2-methoxy-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-12-one?
The canonical SMILES for (5aS)-3-[[3-[[4-(2,3,3a,7a-tetrahydroindole-1-carbonyl)-5-amino-2-methoxyphenoxy]methyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfanylpropyl)amino]phenyl]methoxy]-2-methoxy-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-12-one is COCCOCCOCCN(CC(C)(C)SC)c1cc(COc2cc(N)c(C(=O)N3CCC4C=CC=CC43)cc2OC)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2N3)c1.
What is the InChIKey of (5aS)-3-[[3-[[4-(2,3,3a,7a-tetrahydroindole-1-carbonyl)-5-amino-2-methoxyphenoxy]methyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfanylpropyl)amino]phenyl]methoxy]-2-methoxy-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-12-one?
The InChIKey is NLJNPDWSYPGOHN-ARWLSMGSSA-N. The full InChI is InChI=1S/C52H63N5O9S/c1-52(2,67-6)33-55(17-18-63-21-22-64-20-19-60-3)38-24-34(31-65-47-29-41(53)39(27-45(47)61-4)50(58)56-16-15-36-11-7-9-13-43(36)56)23-35(25-38)32-66-48-30-42-40(28-46(48)62-5)51(59)57-44-14-10-8-12-37(44)26-49(57)54-42/h7-14,23-25,27-30,36,43,49,54H,15-22,26,31-33,53H2,1-6H3/t36?,43?,49-/m0/s1.
What are the key properties of (5aS)-3-[[3-[[4-(2,3,3a,7a-tetrahydroindole-1-carbonyl)-5-amino-2-methoxyphenoxy]methyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfanylpropyl)amino]phenyl]methoxy]-2-methoxy-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-12-one?
(5aS)-3-[[3-[[4-(2,3,3a,7a-tetrahydroindole-1-carbonyl)-5-amino-2-methoxyphenoxy]methyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfanylpropyl)amino]phenyl]methoxy]-2-methoxy-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-12-one has a molecular weight of 934.17 g/mol, XLogP of 7.98, 22 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS)-3-[[3-[[4-(2,3,3a,7a-tetrahydroindole-1-carbonyl)-5-amino-2-methoxyphenoxy]methyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfanylpropyl)amino]phenyl]methoxy]-2-methoxy-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-12-one is sourced from PubChem (CID 148648140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).