4-(2-phenylethyl)-8-(4-pyridin-2-ylpiperazin-1-yl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine

C25H30N6 — CID 134809610

IUPAC4-(2-phenylethyl)-8-(4-pyridin-2-ylpiperazin-1-yl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine
SMILESc1ccc(CCN2CCNc3cc(N4CCN(c5ccccn5)CC4)ncc3C2)cc1
InChIInChI=1S/C25H30N6/c1-2-6-21(7-3-1)9-12-29-13-11-26-23-18-25(28-19-22(23)20-29)31-16-14-30(15-17-31)24-8-4-5-10-27-24/h1-8,10,18-19,26H,9,11-17,20H2
InChIKeyUOUAXERNLKLFGE-UHFFFAOYSA-N
MW414.56 g/mol
LogP3.27
Rot. Bonds5

About 4-(2-phenylethyl)-8-(4-pyridin-2-ylpiperazin-1-yl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine

4-(2-phenylethyl)-8-(4-pyridin-2-ylpiperazin-1-yl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine (PubChem CID 134809610) has the molecular formula C25H30N6 and a molecular weight of 414.56 g/mol. Its IUPAC name is 4-(2-phenylethyl)-8-(4-pyridin-2-ylpiperazin-1-yl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine.

Molecular Properties

Compound Name4-(2-phenylethyl)-8-(4-pyridin-2-ylpiperazin-1-yl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine
PubChem CID134809610
Molecular FormulaC25H30N6
Molecular Weight414.56 g/mol
Exact Mass414.25
IUPAC Name4-(2-phenylethyl)-8-(4-pyridin-2-ylpiperazin-1-yl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine
SMILESc1ccc(CCN2CCNc3cc(N4CCN(c5ccccn5)CC4)ncc3C2)cc1
InChIInChI=1S/C25H30N6/c1-2-6-21(7-3-1)9-12-29-13-11-26-23-18-25(28-19-22(23)20-29)31-16-14-30(15-17-31)24-8-4-5-10-27-24/h1-8,10,18-19,26H,9,11-17,20H2
InChIKeyUOUAXERNLKLFGE-UHFFFAOYSA-N
XLogP3.27
TPSA47.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethyl)-8-(4-pyridin-2-ylpiperazin-1-yl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine?
The IUPAC name of 4-(2-phenylethyl)-8-(4-pyridin-2-ylpiperazin-1-yl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine (CID 134809610) is 4-(2-phenylethyl)-8-(4-pyridin-2-ylpiperazin-1-yl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine.
What is the SMILES notation for 4-(2-phenylethyl)-8-(4-pyridin-2-ylpiperazin-1-yl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine?
The canonical SMILES for 4-(2-phenylethyl)-8-(4-pyridin-2-ylpiperazin-1-yl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine is c1ccc(CCN2CCNc3cc(N4CCN(c5ccccn5)CC4)ncc3C2)cc1.
What is the InChIKey of 4-(2-phenylethyl)-8-(4-pyridin-2-ylpiperazin-1-yl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine?
The InChIKey is UOUAXERNLKLFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6/c1-2-6-21(7-3-1)9-12-29-13-11-26-23-18-25(28-19-22(23)20-29)31-16-14-30(15-17-31)24-8-4-5-10-27-24/h1-8,10,18-19,26H,9,11-17,20H2.
What are the key properties of 4-(2-phenylethyl)-8-(4-pyridin-2-ylpiperazin-1-yl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine?
4-(2-phenylethyl)-8-(4-pyridin-2-ylpiperazin-1-yl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine has a molecular weight of 414.56 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethyl)-8-(4-pyridin-2-ylpiperazin-1-yl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine is sourced from PubChem (CID 134809610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).