1-O-benzyl 8-O-tert-butyl 6-methyl-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-1,8-dicarboxylate

C27H34N2O4 — CID 66982565

IUPAC1-O-benzyl 8-O-tert-butyl 6-methyl-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-1,8-dicarboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCc2cc3c(cc21)CCCN3C(=O)OCc1ccccc1
InChIInChI=1S/C27H34N2O4/c1-19-17-28(25(30)33-27(2,3)4)14-12-21-16-24-22(15-23(19)21)11-8-13-29(24)26(31)32-18-20-9-6-5-7-10-20/h5-7,9-10,15-16,19H,8,11-14,17-18H2,1-4H3
InChIKeyNKXHCYLQKQBJNH-UHFFFAOYSA-N
MW450.58 g/mol
LogP5.67
Rot. Bonds2

About 1-O-benzyl 8-O-tert-butyl 6-methyl-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-1,8-dicarboxylate

1-O-benzyl 8-O-tert-butyl 6-methyl-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-1,8-dicarboxylate (PubChem CID 66982565) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is 1-O-benzyl 8-O-tert-butyl 6-methyl-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-1,8-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 8-O-tert-butyl 6-methyl-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-1,8-dicarboxylate
PubChem CID66982565
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name1-O-benzyl 8-O-tert-butyl 6-methyl-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-1,8-dicarboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCc2cc3c(cc21)CCCN3C(=O)OCc1ccccc1
InChIInChI=1S/C27H34N2O4/c1-19-17-28(25(30)33-27(2,3)4)14-12-21-16-24-22(15-23(19)21)11-8-13-29(24)26(31)32-18-20-9-6-5-7-10-20/h5-7,9-10,15-16,19H,8,11-14,17-18H2,1-4H3
InChIKeyNKXHCYLQKQBJNH-UHFFFAOYSA-N
XLogP5.67
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-benzyl 8-O-tert-butyl 6-methyl-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-1,8-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

1-O-benzyl 4-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 86686409
benzyl (3R)-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2,3-dihydroindole-1-carboxylate
CID 97110906
benzyl 6-iodo-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 66992993
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl 6-[(2-methylpropan-2-yl)oxy]-2,3-dihydroindole-1-carboxylate
CID 146573027
4-O-benzyl 1-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 102341805
tert-butyl 5-[2-oxo-2-(phenylmethoxyamino)ethyl]-2,3-dihydroindole-1-carboxylate
CID 89464407
1-O-benzyl 4-O-tert-butyl 2-(bromomethyl)-1,4-diazepane-1,4-dicarboxylate
CID 146629134
tert-butyl 7-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58940751
benzyl 8-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 129021433
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
CID 167488852
tert-butyl (3R)-3-[methyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 124562604

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 8-O-tert-butyl 6-methyl-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-1,8-dicarboxylate?
The IUPAC name of 1-O-benzyl 8-O-tert-butyl 6-methyl-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-1,8-dicarboxylate (CID 66982565) is 1-O-benzyl 8-O-tert-butyl 6-methyl-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-1,8-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 8-O-tert-butyl 6-methyl-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-1,8-dicarboxylate?
The canonical SMILES for 1-O-benzyl 8-O-tert-butyl 6-methyl-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-1,8-dicarboxylate is CC1CN(C(=O)OC(C)(C)C)CCc2cc3c(cc21)CCCN3C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 8-O-tert-butyl 6-methyl-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-1,8-dicarboxylate?
The InChIKey is NKXHCYLQKQBJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-19-17-28(25(30)33-27(2,3)4)14-12-21-16-24-22(15-23(19)21)11-8-13-29(24)26(31)32-18-20-9-6-5-7-10-20/h5-7,9-10,15-16,19H,8,11-14,17-18H2,1-4H3.
What are the key properties of 1-O-benzyl 8-O-tert-butyl 6-methyl-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-1,8-dicarboxylate?
1-O-benzyl 8-O-tert-butyl 6-methyl-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-1,8-dicarboxylate has a molecular weight of 450.58 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 8-O-tert-butyl 6-methyl-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-1,8-dicarboxylate is sourced from PubChem (CID 66982565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).