8-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one

C19H23N5O2 — CID 24792822

IUPAC8-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
SMILESCCN1CCN(C(=O)CCn2c(=O)c3cccn3c3cccnc32)CC1
InChIInChI=1S/C19H23N5O2/c1-2-21-11-13-22(14-12-21)17(25)7-10-24-18-15(5-3-8-20-18)23-9-4-6-16(23)19(24)26/h3-6,8-9H,2,7,10-14H2,1H3
InChIKeyXIULUECUCRITHR-UHFFFAOYSA-N
MW353.43 g/mol
LogP1.20
Rot. Bonds4

About 8-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one

8-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (PubChem CID 24792822) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 8-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one.

Molecular Properties

Compound Name8-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
PubChem CID24792822
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name8-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
SMILESCCN1CCN(C(=O)CCn2c(=O)c3cccn3c3cccnc32)CC1
InChIInChI=1S/C19H23N5O2/c1-2-21-11-13-22(14-12-21)17(25)7-10-24-18-15(5-3-8-20-18)23-9-4-6-16(23)19(24)26/h3-6,8-9H,2,7,10-14H2,1H3
InChIKeyXIULUECUCRITHR-UHFFFAOYSA-N
XLogP1.20
TPSA62.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The IUPAC name of 8-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (CID 24792822) is 8-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one.
What is the SMILES notation for 8-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The canonical SMILES for 8-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is CCN1CCN(C(=O)CCn2c(=O)c3cccn3c3cccnc32)CC1.
What is the InChIKey of 8-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The InChIKey is XIULUECUCRITHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-2-21-11-13-22(14-12-21)17(25)7-10-24-18-15(5-3-8-20-18)23-9-4-6-16(23)19(24)26/h3-6,8-9H,2,7,10-14H2,1H3.
What are the key properties of 8-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
8-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one has a molecular weight of 353.43 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is sourced from PubChem (CID 24792822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).