tert-butyl 11-pentan-3-yl-1,2,3,4,6,7,9,10-octahydropyrido[3,2-h][3]benzazepine-8-carboxylate

C23H36N2O2 — CID 122521703

IUPACtert-butyl 11-pentan-3-yl-1,2,3,4,6,7,9,10-octahydropyrido[3,2-h][3]benzazepine-8-carboxylate
SMILESCCC(CC)c1c2c(cc3c1NCCC3)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C23H36N2O2/c1-6-16(7-2)20-19-11-14-25(22(26)27-23(3,4)5)13-10-17(19)15-18-9-8-12-24-21(18)20/h15-16,24H,6-14H2,1-5H3
InChIKeyXNSJOZNLSREFOM-UHFFFAOYSA-N
MW372.55 g/mol
LogP5.28
Rot. Bonds3

About tert-butyl 11-pentan-3-yl-1,2,3,4,6,7,9,10-octahydropyrido[3,2-h][3]benzazepine-8-carboxylate

tert-butyl 11-pentan-3-yl-1,2,3,4,6,7,9,10-octahydropyrido[3,2-h][3]benzazepine-8-carboxylate (PubChem CID 122521703) has the molecular formula C23H36N2O2 and a molecular weight of 372.55 g/mol. Its IUPAC name is tert-butyl 11-pentan-3-yl-1,2,3,4,6,7,9,10-octahydropyrido[3,2-h][3]benzazepine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 11-pentan-3-yl-1,2,3,4,6,7,9,10-octahydropyrido[3,2-h][3]benzazepine-8-carboxylate
PubChem CID122521703
Molecular FormulaC23H36N2O2
Molecular Weight372.55 g/mol
Exact Mass372.28
IUPAC Nametert-butyl 11-pentan-3-yl-1,2,3,4,6,7,9,10-octahydropyrido[3,2-h][3]benzazepine-8-carboxylate
SMILESCCC(CC)c1c2c(cc3c1NCCC3)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C23H36N2O2/c1-6-16(7-2)20-19-11-14-25(22(26)27-23(3,4)5)13-10-17(19)15-18-9-8-12-24-21(18)20/h15-16,24H,6-14H2,1-5H3
InChIKeyXNSJOZNLSREFOM-UHFFFAOYSA-N
XLogP5.28
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 11-pentan-3-yl-1,2,3,4,6,7,9,10-octahydropyrido[3,2-h][3]benzazepine-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 11-chloro-2-oxo-3,4,6,7,9,10-hexahydro-1H-pyrido[2,3-h][3]benzazepine-8-carboxylate
CID 58495308
tert-butyl 11-ethyl-1-(2-hydroxybutyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate
CID 71202823
tert-butyl 5-phenyl-3,4,6,7,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 70666975
tert-butyl 8-ethenyl-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 118681356
tert-butyl 11-chloro-1-(2-methoxyethyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-8-carboxylate
CID 70667080
tert-butyl 6-(3-methylphenyl)-1,2,4,5,7,8,9,10-octahydrobenzo[h][3]benzazepine-3-carboxylate
CID 58495097
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
tert-butyl 4-oxo-1,5-diazonane-1-carboxylate
CID 14106150
tert-butyl 8-ethyl-6-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 123611071
tert-butyl 4-(5-fluoro-1,2,3,4-tetrahydroquinolin-8-yl)piperidine-1-carboxylate
CID 130367085
tert-butyl 1-(2-methoxyethyl)-11-phenyl-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate
CID 71289679
tert-butyl 11-bromo-1-[[(2S)-oxolan-2-yl]methyl]-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate
CID 58495055

Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-pentan-3-yl-1,2,3,4,6,7,9,10-octahydropyrido[3,2-h][3]benzazepine-8-carboxylate?
The IUPAC name of tert-butyl 11-pentan-3-yl-1,2,3,4,6,7,9,10-octahydropyrido[3,2-h][3]benzazepine-8-carboxylate (CID 122521703) is tert-butyl 11-pentan-3-yl-1,2,3,4,6,7,9,10-octahydropyrido[3,2-h][3]benzazepine-8-carboxylate.
What is the SMILES notation for tert-butyl 11-pentan-3-yl-1,2,3,4,6,7,9,10-octahydropyrido[3,2-h][3]benzazepine-8-carboxylate?
The canonical SMILES for tert-butyl 11-pentan-3-yl-1,2,3,4,6,7,9,10-octahydropyrido[3,2-h][3]benzazepine-8-carboxylate is CCC(CC)c1c2c(cc3c1NCCC3)CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 11-pentan-3-yl-1,2,3,4,6,7,9,10-octahydropyrido[3,2-h][3]benzazepine-8-carboxylate?
The InChIKey is XNSJOZNLSREFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O2/c1-6-16(7-2)20-19-11-14-25(22(26)27-23(3,4)5)13-10-17(19)15-18-9-8-12-24-21(18)20/h15-16,24H,6-14H2,1-5H3.
What are the key properties of tert-butyl 11-pentan-3-yl-1,2,3,4,6,7,9,10-octahydropyrido[3,2-h][3]benzazepine-8-carboxylate?
tert-butyl 11-pentan-3-yl-1,2,3,4,6,7,9,10-octahydropyrido[3,2-h][3]benzazepine-8-carboxylate has a molecular weight of 372.55 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 11-pentan-3-yl-1,2,3,4,6,7,9,10-octahydropyrido[3,2-h][3]benzazepine-8-carboxylate is sourced from PubChem (CID 122521703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).