tert-butyl 1-(2-methoxyethyl)-11-phenyl-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate

C27H36N2O3 — CID 71289679

IUPACtert-butyl 1-(2-methoxyethyl)-11-phenyl-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate
SMILESCOCCN1CCCc2cc3c(c(-c4ccccc4)c21)CCN(C(=O)OC(C)(C)C)CC3
InChIInChI=1S/C27H36N2O3/c1-27(2,3)32-26(30)29-15-12-21-19-22-11-8-14-28(17-18-31-4)25(22)24(23(21)13-16-29)20-9-6-5-7-10-20/h5-7,9-10,19H,8,11-18H2,1-4H3
InChIKeyVAQHUOWXZWTZAM-UHFFFAOYSA-N
MW436.60 g/mol
LogP5.09
Rot. Bonds4

About tert-butyl 1-(2-methoxyethyl)-11-phenyl-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate

tert-butyl 1-(2-methoxyethyl)-11-phenyl-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate (PubChem CID 71289679) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is tert-butyl 1-(2-methoxyethyl)-11-phenyl-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2-methoxyethyl)-11-phenyl-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate
PubChem CID71289679
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Nametert-butyl 1-(2-methoxyethyl)-11-phenyl-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate
SMILESCOCCN1CCCc2cc3c(c(-c4ccccc4)c21)CCN(C(=O)OC(C)(C)C)CC3
InChIInChI=1S/C27H36N2O3/c1-27(2,3)32-26(30)29-15-12-21-19-22-11-8-14-28(17-18-31-4)25(22)24(23(21)13-16-29)20-9-6-5-7-10-20/h5-7,9-10,19H,8,11-18H2,1-4H3
InChIKeyVAQHUOWXZWTZAM-UHFFFAOYSA-N
XLogP5.09
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 1-(2-methoxyethyl)-11-phenyl-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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
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 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 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
tert-butyl 7-(benzylcarbamoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 67161584
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
tert-butyl 4-benzyl-5-bromo-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58494910
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
tert-butyl 11-pentan-3-yl-1,2,3,4,6,7,9,10-octahydropyrido[3,2-h][3]benzazepine-8-carboxylate
CID 122521703
tert-butyl 5-cyclopropyl-4-(2-hydroxy-3-methoxypropyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 66982422
(E)-but-2-enedioic acid;11-(3-chlorophenyl)-1-propyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine
CID 158275745

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2-methoxyethyl)-11-phenyl-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate?
The IUPAC name of 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) is tert-butyl 1-(2-methoxyethyl)-11-phenyl-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate.
What is the SMILES notation for tert-butyl 1-(2-methoxyethyl)-11-phenyl-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate?
The canonical SMILES for tert-butyl 1-(2-methoxyethyl)-11-phenyl-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate is COCCN1CCCc2cc3c(c(-c4ccccc4)c21)CCN(C(=O)OC(C)(C)C)CC3.
What is the InChIKey of tert-butyl 1-(2-methoxyethyl)-11-phenyl-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate?
The InChIKey is VAQHUOWXZWTZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-27(2,3)32-26(30)29-15-12-21-19-22-11-8-14-28(17-18-31-4)25(22)24(23(21)13-16-29)20-9-6-5-7-10-20/h5-7,9-10,19H,8,11-18H2,1-4H3.
What are the key properties of tert-butyl 1-(2-methoxyethyl)-11-phenyl-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate?
tert-butyl 1-(2-methoxyethyl)-11-phenyl-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate has a molecular weight of 436.60 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2-methoxyethyl)-11-phenyl-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate is sourced from PubChem (CID 71289679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).