4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[3-[(2-aminophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-7-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoic acid

C53H63N5O10 — CID 90346074

IUPAC4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[3-[(2-aminophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-7-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoic acid
SMILESCOCCOCCOCCN(CCCC(=O)O)c1cc(COc2cc3c(cc2OC)CC(Cc2ccccc2N)CN3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)c1
InChIInChI=1S/C53H63N5O10/c1-62-17-18-66-20-19-65-16-15-57(14-8-13-52(59)60)41-24-36(33-67-50-29-45-40(27-48(50)63-2)23-35(31-55-45)22-38-9-4-6-11-44(38)54)21-37(25-41)34-68-51-30-46-43(28-49(51)64-3)53(61)58-42(32-56-46)26-39-10-5-7-12-47(39)58/h4-7,9-12,21,24-25,27-30,35,42,55-56H,8,13-20,22-23,26,31-34,54H2,1-3H3,(H,59,60)/t35?,42-/m0/s1
InChIKeyRYMAJNHSUSJEQN-LEKQVXNCSA-N
MW930.11 g/mol
LogP7.62
Rot. Bonds24

About 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[3-[(2-aminophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-7-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoic acid

4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[3-[(2-aminophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-7-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoic acid (PubChem CID 90346074) has the molecular formula C53H63N5O10 and a molecular weight of 930.11 g/mol. Its IUPAC name is 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[3-[(2-aminophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-7-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoic acid.

Molecular Properties

Compound Name4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[3-[(2-aminophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-7-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoic acid
PubChem CID90346074
Molecular FormulaC53H63N5O10
Molecular Weight930.11 g/mol
Exact Mass929.46
IUPAC Name4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[3-[(2-aminophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-7-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoic acid
SMILESCOCCOCCOCCN(CCCC(=O)O)c1cc(COc2cc3c(cc2OC)CC(Cc2ccccc2N)CN3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)c1
InChIInChI=1S/C53H63N5O10/c1-62-17-18-66-20-19-65-16-15-57(14-8-13-52(59)60)41-24-36(33-67-50-29-45-40(27-48(50)63-2)23-35(31-55-45)22-38-9-4-6-11-44(38)54)21-37(25-41)34-68-51-30-46-43(28-49(51)64-3)53(61)58-42(32-56-46)26-39-10-5-7-12-47(39)58/h4-7,9-12,21,24-25,27-30,35,42,55-56H,8,13-20,22-23,26,31-34,54H2,1-3H3,(H,59,60)/t35?,42-/m0/s1
InChIKeyRYMAJNHSUSJEQN-LEKQVXNCSA-N
XLogP7.62
TPSA175.54 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.11
LogP ≤ 57.62
H-Bond Donors ≤ 54
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[3-[(2-aminophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-7-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoic acid?
The IUPAC name of 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[3-[(2-aminophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-7-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoic acid (CID 90346074) is 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[3-[(2-aminophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-7-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoic acid.
What is the SMILES notation for 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[3-[(2-aminophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-7-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoic acid?
The canonical SMILES for 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[3-[(2-aminophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-7-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoic acid is COCCOCCOCCN(CCCC(=O)O)c1cc(COc2cc3c(cc2OC)CC(Cc2ccccc2N)CN3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)c1.
What is the InChIKey of 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[3-[(2-aminophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-7-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoic acid?
The InChIKey is RYMAJNHSUSJEQN-LEKQVXNCSA-N. The full InChI is InChI=1S/C53H63N5O10/c1-62-17-18-66-20-19-65-16-15-57(14-8-13-52(59)60)41-24-36(33-67-50-29-45-40(27-48(50)63-2)23-35(31-55-45)22-38-9-4-6-11-44(38)54)21-37(25-41)34-68-51-30-46-43(28-49(51)64-3)53(61)58-42(32-56-46)26-39-10-5-7-12-47(39)58/h4-7,9-12,21,24-25,27-30,35,42,55-56H,8,13-20,22-23,26,31-34,54H2,1-3H3,(H,59,60)/t35?,42-/m0/s1.
What are the key properties of 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[3-[(2-aminophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-7-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoic acid?
4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[3-[(2-aminophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-7-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoic acid has a molecular weight of 930.11 g/mol, XLogP of 7.62, 24 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[3-[(2-aminophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-7-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoic acid is sourced from PubChem (CID 90346074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).