tert-butyl 3-[(6S,11aS)-8,9-dihydroxy-2-methyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-6-yl]indole-1-carboxylate

C26H27N3O6 — CID 67969169

IUPACtert-butyl 3-[(6S,11aS)-8,9-dihydroxy-2-methyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-6-yl]indole-1-carboxylate
SMILESCN1CC(=O)N2[C@H](c3cn(C(=O)OC(C)(C)C)c4ccccc34)c3cc(O)c(O)cc3C[C@H]2C1=O
InChIInChI=1S/C26H27N3O6/c1-26(2,3)35-25(34)28-12-17(15-7-5-6-8-18(15)28)23-16-11-21(31)20(30)10-14(16)9-19-24(33)27(4)13-22(32)29(19)23/h5-8,10-12,19,23,30-31H,9,13H2,1-4H3/t19-,23-/m0/s1
InChIKeyLENSQVXMRCTDFL-CVDCTZTESA-N
MW477.52 g/mol
LogP3.15
Rot. Bonds1

About tert-butyl 3-[(6S,11aS)-8,9-dihydroxy-2-methyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-6-yl]indole-1-carboxylate

tert-butyl 3-[(6S,11aS)-8,9-dihydroxy-2-methyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-6-yl]indole-1-carboxylate (PubChem CID 67969169) has the molecular formula C26H27N3O6 and a molecular weight of 477.52 g/mol. Its IUPAC name is tert-butyl 3-[(6S,11aS)-8,9-dihydroxy-2-methyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-6-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(6S,11aS)-8,9-dihydroxy-2-methyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-6-yl]indole-1-carboxylate
PubChem CID67969169
Molecular FormulaC26H27N3O6
Molecular Weight477.52 g/mol
Exact Mass477.19
IUPAC Nametert-butyl 3-[(6S,11aS)-8,9-dihydroxy-2-methyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-6-yl]indole-1-carboxylate
SMILESCN1CC(=O)N2[C@H](c3cn(C(=O)OC(C)(C)C)c4ccccc34)c3cc(O)c(O)cc3C[C@H]2C1=O
InChIInChI=1S/C26H27N3O6/c1-26(2,3)35-25(34)28-12-17(15-7-5-6-8-18(15)28)23-16-11-21(31)20(30)10-14(16)9-19-24(33)27(4)13-22(32)29(19)23/h5-8,10-12,19,23,30-31H,9,13H2,1-4H3/t19-,23-/m0/s1
InChIKeyLENSQVXMRCTDFL-CVDCTZTESA-N
XLogP3.15
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze tert-butyl 3-[(6S,11aS)-8,9-dihydroxy-2-methyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-6-yl]indole-1-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

tert-butyl 3-(5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-2-yl)indole-1-carboxylate
CID 25139429
tert-butyl 3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)indole-1-carboxylate
CID 165124460
(2R,8R)-6-methyl-2-(1-methylindol-3-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 59125436
tert-butyl 3-formylindole-1-carboxylate
CID 2764519
CID 163971727
CID 163971727
tert-butyl 3-(2-hydroxy-2-methyl-3-oxobutanoyl)indole-1-carboxylate
CID 135064765
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-acetylindole-1-carboxylate
CID 14593498
tert-butyl 3-(4-oxo-1-phenylmethoxycarbonyl-2,3-dihydropyridin-2-yl)indole-1-carboxylate
CID 11453631
tert-butyl 3-(fluoromethylselanyl)indole-1-carboxylate
CID 175842843
tert-butyl 4-oxoquinoline-1-carboxylate
CID 71540334
tert-butyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]indole-1-carboxylate
CID 56969706

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(6S,11aS)-8,9-dihydroxy-2-methyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-6-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(6S,11aS)-8,9-dihydroxy-2-methyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-6-yl]indole-1-carboxylate (CID 67969169) is tert-butyl 3-[(6S,11aS)-8,9-dihydroxy-2-methyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-6-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(6S,11aS)-8,9-dihydroxy-2-methyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-6-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(6S,11aS)-8,9-dihydroxy-2-methyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-6-yl]indole-1-carboxylate is CN1CC(=O)N2[C@H](c3cn(C(=O)OC(C)(C)C)c4ccccc34)c3cc(O)c(O)cc3C[C@H]2C1=O.
What is the InChIKey of tert-butyl 3-[(6S,11aS)-8,9-dihydroxy-2-methyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-6-yl]indole-1-carboxylate?
The InChIKey is LENSQVXMRCTDFL-CVDCTZTESA-N. The full InChI is InChI=1S/C26H27N3O6/c1-26(2,3)35-25(34)28-12-17(15-7-5-6-8-18(15)28)23-16-11-21(31)20(30)10-14(16)9-19-24(33)27(4)13-22(32)29(19)23/h5-8,10-12,19,23,30-31H,9,13H2,1-4H3/t19-,23-/m0/s1.
What are the key properties of tert-butyl 3-[(6S,11aS)-8,9-dihydroxy-2-methyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-6-yl]indole-1-carboxylate?
tert-butyl 3-[(6S,11aS)-8,9-dihydroxy-2-methyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-6-yl]indole-1-carboxylate has a molecular weight of 477.52 g/mol, XLogP of 3.15, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(6S,11aS)-8,9-dihydroxy-2-methyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-6-yl]indole-1-carboxylate is sourced from PubChem (CID 67969169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).