(12aS)-9-[[3-[[(6aS)-9-ethenyl-2-methoxy-11-oxo-8-[(Z)-prop-1-enyl]-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(5-methyl-4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one

C57H69N5O10 — CID 139444117

IUPAC(12aS)-9-[[3-[[(6aS)-9-ethenyl-2-methoxy-11-oxo-8-[(Z)-prop-1-enyl]-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(5-methyl-4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one
SMILESC=CC1=C(/C=C\C)C[C@H]2CNc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5c7ccccc7C[C@H]5CN6)cc(N(CCCC(=O)C(C)C)CCOCCOCCOC)c4)c(OC)cc3C(=O)N12
InChIInChI=1S/C57H69N5O10/c1-8-13-40-27-43-33-58-47-31-54(52(67-6)29-45(47)56(64)61(43)49(40)9-2)71-35-38-24-39(26-42(25-38)60(17-12-16-51(63)37(3)4)18-19-69-22-23-70-21-20-66-5)36-72-55-32-48-46(30-53(55)68-7)57(65)62-44(34-59-48)28-41-14-10-11-15-50(41)62/h8-11,13-15,24-26,29-32,37,43-44,58-59H,2,12,16-23,27-28,33-36H2,1,3-7H3/b13-8-/t43-,44-/m0/s1
InChIKeyBFBWKUUFZVGWAT-KEEYLPTGSA-N
MW984.20 g/mol
LogP9.01
Rot. Bonds25

About (12aS)-9-[[3-[[(6aS)-9-ethenyl-2-methoxy-11-oxo-8-[(Z)-prop-1-enyl]-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(5-methyl-4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one

(12aS)-9-[[3-[[(6aS)-9-ethenyl-2-methoxy-11-oxo-8-[(Z)-prop-1-enyl]-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(5-methyl-4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one (PubChem CID 139444117) has the molecular formula C57H69N5O10 and a molecular weight of 984.20 g/mol. Its IUPAC name is (12aS)-9-[[3-[[(6aS)-9-ethenyl-2-methoxy-11-oxo-8-[(Z)-prop-1-enyl]-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(5-methyl-4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name(12aS)-9-[[3-[[(6aS)-9-ethenyl-2-methoxy-11-oxo-8-[(Z)-prop-1-enyl]-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(5-methyl-4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one
PubChem CID139444117
Molecular FormulaC57H69N5O10
Molecular Weight984.20 g/mol
Exact Mass983.50
IUPAC Name(12aS)-9-[[3-[[(6aS)-9-ethenyl-2-methoxy-11-oxo-8-[(Z)-prop-1-enyl]-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(5-methyl-4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one
SMILESC=CC1=C(/C=C\C)C[C@H]2CNc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5c7ccccc7C[C@H]5CN6)cc(N(CCCC(=O)C(C)C)CCOCCOCCOC)c4)c(OC)cc3C(=O)N12
InChIInChI=1S/C57H69N5O10/c1-8-13-40-27-43-33-58-47-31-54(52(67-6)29-45(47)56(64)61(43)49(40)9-2)71-35-38-24-39(26-42(25-38)60(17-12-16-51(63)37(3)4)18-19-69-22-23-70-21-20-66-5)36-72-55-32-48-46(30-53(55)68-7)57(65)62-44(34-59-48)28-41-14-10-11-15-50(41)62/h8-11,13-15,24-26,29-32,37,43-44,58-59H,2,12,16-23,27-28,33-36H2,1,3-7H3/b13-8-/t43-,44-/m0/s1
InChIKeyBFBWKUUFZVGWAT-KEEYLPTGSA-N
XLogP9.01
TPSA149.60 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.20
LogP ≤ 59.01
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'}

Analyze (12aS)-9-[[3-[[(6aS)-9-ethenyl-2-methoxy-11-oxo-8-[(Z)-prop-1-enyl]-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(5-methyl-4-oxohexyl)amino]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

(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
4-[3-[[(12aS)-8-methoxy-6-oxo-1,2,11,12,12a,13-hexahydroindolo[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]butanamide
CID 118650601
4-[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid
CID 161110588
(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-[[(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
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
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-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]acetic acid
CID 158530633
(12aS)-8-methoxy-9-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]-5-[(2-methoxy-12-oxo-6H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]phenyl]methoxy]-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 149493471
(12aR)-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-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 118001051
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
[(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(5-methyl-4-oxohexyl)-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid
CID 161355429

Frequently Asked Questions

What is the IUPAC name of (12aS)-9-[[3-[[(6aS)-9-ethenyl-2-methoxy-11-oxo-8-[(Z)-prop-1-enyl]-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(5-methyl-4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The IUPAC name of (12aS)-9-[[3-[[(6aS)-9-ethenyl-2-methoxy-11-oxo-8-[(Z)-prop-1-enyl]-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(5-methyl-4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one (CID 139444117) is (12aS)-9-[[3-[[(6aS)-9-ethenyl-2-methoxy-11-oxo-8-[(Z)-prop-1-enyl]-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(5-methyl-4-oxohexyl)amino]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-[[(6aS)-9-ethenyl-2-methoxy-11-oxo-8-[(Z)-prop-1-enyl]-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(5-methyl-4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The canonical SMILES for (12aS)-9-[[3-[[(6aS)-9-ethenyl-2-methoxy-11-oxo-8-[(Z)-prop-1-enyl]-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(5-methyl-4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one is C=CC1=C(/C=C\C)C[C@H]2CNc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5c7ccccc7C[C@H]5CN6)cc(N(CCCC(=O)C(C)C)CCOCCOCCOC)c4)c(OC)cc3C(=O)N12.
What is the InChIKey of (12aS)-9-[[3-[[(6aS)-9-ethenyl-2-methoxy-11-oxo-8-[(Z)-prop-1-enyl]-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(5-methyl-4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The InChIKey is BFBWKUUFZVGWAT-KEEYLPTGSA-N. The full InChI is InChI=1S/C57H69N5O10/c1-8-13-40-27-43-33-58-47-31-54(52(67-6)29-45(47)56(64)61(43)49(40)9-2)71-35-38-24-39(26-42(25-38)60(17-12-16-51(63)37(3)4)18-19-69-22-23-70-21-20-66-5)36-72-55-32-48-46(30-53(55)68-7)57(65)62-44(34-59-48)28-41-14-10-11-15-50(41)62/h8-11,13-15,24-26,29-32,37,43-44,58-59H,2,12,16-23,27-28,33-36H2,1,3-7H3/b13-8-/t43-,44-/m0/s1.
What are the key properties of (12aS)-9-[[3-[[(6aS)-9-ethenyl-2-methoxy-11-oxo-8-[(Z)-prop-1-enyl]-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(5-methyl-4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one?
(12aS)-9-[[3-[[(6aS)-9-ethenyl-2-methoxy-11-oxo-8-[(Z)-prop-1-enyl]-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(5-methyl-4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one has a molecular weight of 984.20 g/mol, XLogP of 9.01, 25 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-9-[[3-[[(6aS)-9-ethenyl-2-methoxy-11-oxo-8-[(Z)-prop-1-enyl]-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(5-methyl-4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one is sourced from PubChem (CID 139444117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).