tert-butyl 4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-4-hydroxypiperidine-1-carboxylate

C25H34N2O3 — CID 67161949

IUPACtert-butyl 4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(Cc2ccc3c(c2)CCN(C2=CC=C2)CC3)CC1
InChIInChI=1S/C25H34N2O3/c1-24(2,3)30-23(28)27-15-11-25(29,12-16-27)18-19-7-8-20-9-13-26(22-5-4-6-22)14-10-21(20)17-19/h4-8,17,29H,9-16,18H2,1-3H3
InChIKeyGYTNFZXXLHYITN-UHFFFAOYSA-N
MW410.56 g/mol
LogP3.85
Rot. Bonds3

About tert-butyl 4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 67161949) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is tert-butyl 4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID67161949
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Nametert-butyl 4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(Cc2ccc3c(c2)CCN(C2=CC=C2)CC3)CC1
InChIInChI=1S/C25H34N2O3/c1-24(2,3)30-23(28)27-15-11-25(29,12-16-27)18-19-7-8-20-9-13-26(22-5-4-6-22)14-10-21(20)17-19/h4-8,17,29H,9-16,18H2,1-3H3
InChIKeyGYTNFZXXLHYITN-UHFFFAOYSA-N
XLogP3.85
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-4-hydroxypiperidine-1-carboxylate (CID 67161949) is tert-butyl 4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(Cc2ccc3c(c2)CCN(C2=CC=C2)CC3)CC1.
What is the InChIKey of tert-butyl 4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is GYTNFZXXLHYITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-24(2,3)30-23(28)27-15-11-25(29,12-16-27)18-19-7-8-20-9-13-26(22-5-4-6-22)14-10-21(20)17-19/h4-8,17,29H,9-16,18H2,1-3H3.
What are the key properties of tert-butyl 4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 410.56 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 67161949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).