tert-butyl 7-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C28H34N2O4 — CID 58940751

IUPACtert-butyl 7-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(C3=CCN(C(=O)OCc4ccccc4)CC3)cc2CC1
InChIInChI=1S/C28H34N2O4/c1-28(2,3)34-27(32)30-17-11-22-9-10-24(19-25(22)14-18-30)23-12-15-29(16-13-23)26(31)33-20-21-7-5-4-6-8-21/h4-10,12,19H,11,13-18,20H2,1-3H3
InChIKeyLBIYXOHWFWAYOU-UHFFFAOYSA-N
MW462.59 g/mol
LogP5.45
Rot. Bonds3

About tert-butyl 7-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

tert-butyl 7-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 58940751) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is tert-butyl 7-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID58940751
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Nametert-butyl 7-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(C3=CCN(C(=O)OCc4ccccc4)CC3)cc2CC1
InChIInChI=1S/C28H34N2O4/c1-28(2,3)34-27(32)30-17-11-22-9-10-24(19-25(22)14-18-30)23-12-15-29(16-13-23)26(31)33-20-21-7-5-4-6-8-21/h4-10,12,19H,11,13-18,20H2,1-3H3
InChIKeyLBIYXOHWFWAYOU-UHFFFAOYSA-N
XLogP5.45
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 7-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate with MolForge

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Related Compounds

benzyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90182373
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
tert-butyl 8-[5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 163401141
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
benzyl 4-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-6-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 143841789
benzyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58015350
tert-butyl 4-[3-(2-methoxy-2-oxoethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 86719116
benzyl 4-(3-cyano-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11336620
tert-butyl 4-[4-[(1R,2R,3R)-2-methoxycarbonyl-3-phenylcyclopropyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 86721155
tert-butyl 7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11248636
tert-butyl 7-(benzylcarbamoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 67161584
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of tert-butyl 7-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 58940751) is tert-butyl 7-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 7-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for tert-butyl 7-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(C3=CCN(C(=O)OCc4ccccc4)CC3)cc2CC1.
What is the InChIKey of tert-butyl 7-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is LBIYXOHWFWAYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-28(2,3)34-27(32)30-17-11-22-9-10-24(19-25(22)14-18-30)23-12-15-29(16-13-23)26(31)33-20-21-7-5-4-6-8-21/h4-10,12,19H,11,13-18,20H2,1-3H3.
What are the key properties of tert-butyl 7-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
tert-butyl 7-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 462.59 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 58940751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).