9-O-tert-butyl 8-O-methyl (2S,8S)-2-(4-hydroxyphenyl)-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8,9-dicarboxylate

C26H32N2O6 — CID 142598552

IUPAC9-O-tert-butyl 8-O-methyl (2S,8S)-2-(4-hydroxyphenyl)-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8,9-dicarboxylate
SMILESCOC(=O)[C@@H]1Cc2cc3c(cc2CN1C(=O)OC(C)(C)C)O[C@@H](c1ccc(O)cc1)CN(C)C3
InChIInChI=1S/C26H32N2O6/c1-26(2,3)34-25(31)28-14-18-12-22-19(10-17(18)11-21(28)24(30)32-5)13-27(4)15-23(33-22)16-6-8-20(29)9-7-16/h6-10,12,21,23,29H,11,13-15H2,1-5H3/t21-,23+/m0/s1
InChIKeyOFZFGZPARSEPCC-JTHBVZDNSA-N
MW468.55 g/mol
LogP3.79
Rot. Bonds2

About 9-O-tert-butyl 8-O-methyl (2S,8S)-2-(4-hydroxyphenyl)-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8,9-dicarboxylate

9-O-tert-butyl 8-O-methyl (2S,8S)-2-(4-hydroxyphenyl)-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8,9-dicarboxylate (PubChem CID 142598552) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is 9-O-tert-butyl 8-O-methyl (2S,8S)-2-(4-hydroxyphenyl)-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8,9-dicarboxylate.

Molecular Properties

Compound Name9-O-tert-butyl 8-O-methyl (2S,8S)-2-(4-hydroxyphenyl)-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8,9-dicarboxylate
PubChem CID142598552
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Name9-O-tert-butyl 8-O-methyl (2S,8S)-2-(4-hydroxyphenyl)-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8,9-dicarboxylate
SMILESCOC(=O)[C@@H]1Cc2cc3c(cc2CN1C(=O)OC(C)(C)C)O[C@@H](c1ccc(O)cc1)CN(C)C3
InChIInChI=1S/C26H32N2O6/c1-26(2,3)34-25(31)28-14-18-12-22-19(10-17(18)11-21(28)24(30)32-5)13-27(4)15-23(33-22)16-6-8-20(29)9-7-16/h6-10,12,21,23,29H,11,13-15H2,1-5H3/t21-,23+/m0/s1
InChIKeyOFZFGZPARSEPCC-JTHBVZDNSA-N
XLogP3.79
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-O-tert-butyl 8-O-methyl (2S,8S)-2-(4-hydroxyphenyl)-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8,9-dicarboxylate 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

7-O-tert-butyl 8-O-methyl (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-3,6,8,9-tetrahydro-2H-pyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate
CID 66719521
7-O-tert-butyl 8-O-methyl (3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7,8-dicarboxylate
CID 58327259
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
[(3R)-3-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid
CID 124635904
2-O-tert-butyl 3-O-methyl (3S)-7-cyano-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 46872566
7-O-tert-butyl 8-O-methyl 3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate
CID 66922871
methyl (4R,9S)-4-(4-hydroxyphenyl)-1-methyl-8-(2-methylpropyl)-2,3,4,7,9,10-hexahydropyrido[4,3-h][1,5]benzoxazepine-9-carboxylate
CID 142598392
2-O-tert-butyl 3-O-ethyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 18394395
6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 58902236
7-O-tert-butyl 8-O-methyl (8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8,9-dihydro-6H-[1,4]dioxino[2,3-g]isoquinoline-7,8-dicarboxylate
CID 58327512
(3R)-2-acetyl-6-chloro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-O-tert-butyl 3-O-methyl (3R)-6-chloro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 160578521
2-O-tert-butyl 3-O-methyl 6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 146505575

Frequently Asked Questions

What is the IUPAC name of 9-O-tert-butyl 8-O-methyl (2S,8S)-2-(4-hydroxyphenyl)-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8,9-dicarboxylate?
The IUPAC name of 9-O-tert-butyl 8-O-methyl (2S,8S)-2-(4-hydroxyphenyl)-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8,9-dicarboxylate (CID 142598552) is 9-O-tert-butyl 8-O-methyl (2S,8S)-2-(4-hydroxyphenyl)-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8,9-dicarboxylate.
What is the SMILES notation for 9-O-tert-butyl 8-O-methyl (2S,8S)-2-(4-hydroxyphenyl)-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8,9-dicarboxylate?
The canonical SMILES for 9-O-tert-butyl 8-O-methyl (2S,8S)-2-(4-hydroxyphenyl)-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8,9-dicarboxylate is COC(=O)[C@@H]1Cc2cc3c(cc2CN1C(=O)OC(C)(C)C)O[C@@H](c1ccc(O)cc1)CN(C)C3.
What is the InChIKey of 9-O-tert-butyl 8-O-methyl (2S,8S)-2-(4-hydroxyphenyl)-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8,9-dicarboxylate?
The InChIKey is OFZFGZPARSEPCC-JTHBVZDNSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-26(2,3)34-25(31)28-14-18-12-22-19(10-17(18)11-21(28)24(30)32-5)13-27(4)15-23(33-22)16-6-8-20(29)9-7-16/h6-10,12,21,23,29H,11,13-15H2,1-5H3/t21-,23+/m0/s1.
What are the key properties of 9-O-tert-butyl 8-O-methyl (2S,8S)-2-(4-hydroxyphenyl)-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8,9-dicarboxylate?
9-O-tert-butyl 8-O-methyl (2S,8S)-2-(4-hydroxyphenyl)-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8,9-dicarboxylate has a molecular weight of 468.55 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-tert-butyl 8-O-methyl (2S,8S)-2-(4-hydroxyphenyl)-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8,9-dicarboxylate is sourced from PubChem (CID 142598552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).