2-[[(6aS)-2-methoxy-6-methyl-14-oxo-5-prop-2-enoxycarbonyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]acetic acid

C25H26N2O7 — CID 134449872

IUPAC2-[[(6aS)-2-methoxy-6-methyl-14-oxo-5-prop-2-enoxycarbonyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]acetic acid
SMILESC=CCOC(=O)N1c2cc(OCC(=O)O)c(OC)cc2C(=O)N2Cc3ccccc3C[C@H]2C1C
InChIInChI=1S/C25H26N2O7/c1-4-9-33-25(31)27-15(2)19-10-16-7-5-6-8-17(16)13-26(19)24(30)18-11-21(32-3)22(12-20(18)27)34-14-23(28)29/h4-8,11-12,15,19H,1,9-10,13-14H2,2-3H3,(H,28,29)/t15?,19-/m0/s1
InChIKeyUTJDJBDIXMZFJD-FUBQLUNQSA-N
MW466.49 g/mol
LogP3.26
Rot. Bonds6

About 2-[[(6aS)-2-methoxy-6-methyl-14-oxo-5-prop-2-enoxycarbonyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]acetic acid

2-[[(6aS)-2-methoxy-6-methyl-14-oxo-5-prop-2-enoxycarbonyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]acetic acid (PubChem CID 134449872) has the molecular formula C25H26N2O7 and a molecular weight of 466.49 g/mol. Its IUPAC name is 2-[[(6aS)-2-methoxy-6-methyl-14-oxo-5-prop-2-enoxycarbonyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(6aS)-2-methoxy-6-methyl-14-oxo-5-prop-2-enoxycarbonyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]acetic acid
PubChem CID134449872
Molecular FormulaC25H26N2O7
Molecular Weight466.49 g/mol
Exact Mass466.17
IUPAC Name2-[[(6aS)-2-methoxy-6-methyl-14-oxo-5-prop-2-enoxycarbonyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]acetic acid
SMILESC=CCOC(=O)N1c2cc(OCC(=O)O)c(OC)cc2C(=O)N2Cc3ccccc3C[C@H]2C1C
InChIInChI=1S/C25H26N2O7/c1-4-9-33-25(31)27-15(2)19-10-16-7-5-6-8-17(16)13-26(19)24(30)18-11-21(32-3)22(12-20(18)27)34-14-23(28)29/h4-8,11-12,15,19H,1,9-10,13-14H2,2-3H3,(H,28,29)/t15?,19-/m0/s1
InChIKeyUTJDJBDIXMZFJD-FUBQLUNQSA-N
XLogP3.26
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[(6aS)-2-methoxy-6-methyl-14-oxo-5-prop-2-enoxycarbonyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]acetic acid with MolForge

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Related Compounds

prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-[[3-(2-methoxy-2-oxoethyl)phenyl]methoxy]-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate
CID 160881399
prop-2-enyl (6aS)-6-hydroxy-2,3-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate
CID 163667295
prop-2-enyl (6S,6aS)-3-butoxy-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 89334051
prop-2-enyl (6aS)-6-hydroxy-2-methoxy-14-oxo-3-phenylmethoxy-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate
CID 158697367
prop-2-enyl 6-hydroxy-2,3-dimethoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 143013834
prop-2-enyl (12S,12aS)-12-hydroxy-8-methoxy-9-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate
CID 160500069
prop-2-enyl (6S,6aS)-3-hydroxy-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 148835832
prop-2-enyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 126748933
prop-2-enyl (6aS)-8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-6-hydroxy-2-methoxy-12-oxo-3-phenylmethoxy-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 171406271
prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-3-phenylmethoxy-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 164715872
(2-amino-5-methoxy-4-phenylmethoxyphenyl)-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-(4-methoxy-4-oxobutoxy)-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-14-oxo-3-phenylmethoxy-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate
CID 158680444
2-[3-[[(6S,6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetic acid
CID 139558678

Frequently Asked Questions

What is the IUPAC name of 2-[[(6aS)-2-methoxy-6-methyl-14-oxo-5-prop-2-enoxycarbonyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]acetic acid?
The IUPAC name of 2-[[(6aS)-2-methoxy-6-methyl-14-oxo-5-prop-2-enoxycarbonyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]acetic acid (CID 134449872) is 2-[[(6aS)-2-methoxy-6-methyl-14-oxo-5-prop-2-enoxycarbonyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(6aS)-2-methoxy-6-methyl-14-oxo-5-prop-2-enoxycarbonyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(6aS)-2-methoxy-6-methyl-14-oxo-5-prop-2-enoxycarbonyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]acetic acid is C=CCOC(=O)N1c2cc(OCC(=O)O)c(OC)cc2C(=O)N2Cc3ccccc3C[C@H]2C1C.
What is the InChIKey of 2-[[(6aS)-2-methoxy-6-methyl-14-oxo-5-prop-2-enoxycarbonyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]acetic acid?
The InChIKey is UTJDJBDIXMZFJD-FUBQLUNQSA-N. The full InChI is InChI=1S/C25H26N2O7/c1-4-9-33-25(31)27-15(2)19-10-16-7-5-6-8-17(16)13-26(19)24(30)18-11-21(32-3)22(12-20(18)27)34-14-23(28)29/h4-8,11-12,15,19H,1,9-10,13-14H2,2-3H3,(H,28,29)/t15?,19-/m0/s1.
What are the key properties of 2-[[(6aS)-2-methoxy-6-methyl-14-oxo-5-prop-2-enoxycarbonyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]acetic acid?
2-[[(6aS)-2-methoxy-6-methyl-14-oxo-5-prop-2-enoxycarbonyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]acetic acid has a molecular weight of 466.49 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6aS)-2-methoxy-6-methyl-14-oxo-5-prop-2-enoxycarbonyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]acetic acid is sourced from PubChem (CID 134449872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).