prop-2-enyl (12aS)-9-hydroxy-8-methyl-12-(oxan-2-yloxy)-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate

C26H28N2O6 — CID 163467556

IUPACprop-2-enyl (12aS)-9-hydroxy-8-methyl-12-(oxan-2-yloxy)-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate
SMILESC=CCOC(=O)N1c2cc(O)c(C)cc2C(=O)N2c3ccccc3C[C@H]2C1OC1CCCCO1
InChIInChI=1S/C26H28N2O6/c1-3-11-33-26(31)28-20-15-22(29)16(2)13-18(20)24(30)27-19-9-5-4-8-17(19)14-21(27)25(28)34-23-10-6-7-12-32-23/h3-5,8-9,13,15,21,23,25,29H,1,6-7,10-12,14H2,2H3/t21-,23?,25?/m0/s1
InChIKeyLVSXKLVLWPOZJO-QDBMRNDTSA-N
MW464.52 g/mol
LogP4.28
Rot. Bonds4

About prop-2-enyl (12aS)-9-hydroxy-8-methyl-12-(oxan-2-yloxy)-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate

prop-2-enyl (12aS)-9-hydroxy-8-methyl-12-(oxan-2-yloxy)-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate (PubChem CID 163467556) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is prop-2-enyl (12aS)-9-hydroxy-8-methyl-12-(oxan-2-yloxy)-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (12aS)-9-hydroxy-8-methyl-12-(oxan-2-yloxy)-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate
PubChem CID163467556
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Nameprop-2-enyl (12aS)-9-hydroxy-8-methyl-12-(oxan-2-yloxy)-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate
SMILESC=CCOC(=O)N1c2cc(O)c(C)cc2C(=O)N2c3ccccc3C[C@H]2C1OC1CCCCO1
InChIInChI=1S/C26H28N2O6/c1-3-11-33-26(31)28-20-15-22(29)16(2)13-18(20)24(30)27-19-9-5-4-8-17(19)14-21(27)25(28)34-23-10-6-7-12-32-23/h3-5,8-9,13,15,21,23,25,29H,1,6-7,10-12,14H2,2H3/t21-,23?,25?/m0/s1
InChIKeyLVSXKLVLWPOZJO-QDBMRNDTSA-N
XLogP4.28
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze prop-2-enyl (12aS)-9-hydroxy-8-methyl-12-(oxan-2-yloxy)-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate 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

(12aS)-9-hydroxy-8-methoxy-12-(oxan-2-yloxy)-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylic acid
CID 138611742
prop-2-enyl (6aS)-2,3-dimethyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2,3-dimethyl-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 161236016
prop-2-enyl (6aS)-3-hydroxy-2-methoxy-8-methyl-6-(oxan-2-yloxy)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 138633162
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
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
methyl 6-bromohexanoate;prop-2-enyl (6aS)-3-hydroxy-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-2-methoxy-3-(6-methoxy-6-oxohexoxy)-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 159401027
prop-2-enyl (6aS)-3-[[3-[2-[(2-acetyl-1-methylimidazol-4-yl)amino]-2-oxoethyl]phenyl]methoxy]-2-methyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 160547867
prop-2-enyl (6aS)-2-methoxy-3-(5-methoxy-4-oxopentoxy)-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 139573130
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 (6aS)-3-[4-[[5-[[4-[5-[(4-acetylphenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 163410913
bis(carbon dioxide);prop-2-enyl (6aS)-3-(4-anilino-4-oxobutoxy)-2-methyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-2-methyl-3-[4-[4-[(2-methyl-1-benzothiophen-5-yl)carbamoyl]anilino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 160524257
prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(pyridin-3-ylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 163768611

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (12aS)-9-hydroxy-8-methyl-12-(oxan-2-yloxy)-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate?
The IUPAC name of prop-2-enyl (12aS)-9-hydroxy-8-methyl-12-(oxan-2-yloxy)-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate (CID 163467556) is prop-2-enyl (12aS)-9-hydroxy-8-methyl-12-(oxan-2-yloxy)-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate.
What is the SMILES notation for prop-2-enyl (12aS)-9-hydroxy-8-methyl-12-(oxan-2-yloxy)-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate?
The canonical SMILES for prop-2-enyl (12aS)-9-hydroxy-8-methyl-12-(oxan-2-yloxy)-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate is C=CCOC(=O)N1c2cc(O)c(C)cc2C(=O)N2c3ccccc3C[C@H]2C1OC1CCCCO1.
What is the InChIKey of prop-2-enyl (12aS)-9-hydroxy-8-methyl-12-(oxan-2-yloxy)-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate?
The InChIKey is LVSXKLVLWPOZJO-QDBMRNDTSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-3-11-33-26(31)28-20-15-22(29)16(2)13-18(20)24(30)27-19-9-5-4-8-17(19)14-21(27)25(28)34-23-10-6-7-12-32-23/h3-5,8-9,13,15,21,23,25,29H,1,6-7,10-12,14H2,2H3/t21-,23?,25?/m0/s1.
What are the key properties of prop-2-enyl (12aS)-9-hydroxy-8-methyl-12-(oxan-2-yloxy)-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate?
prop-2-enyl (12aS)-9-hydroxy-8-methyl-12-(oxan-2-yloxy)-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate has a molecular weight of 464.52 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (12aS)-9-hydroxy-8-methyl-12-(oxan-2-yloxy)-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate is sourced from PubChem (CID 163467556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).