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

C20H25N5O2 — CID 24791943

IUPAC8-[3-oxo-3-(4-propylpiperazin-1-yl)propyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
SMILESCCCN1CCN(C(=O)CCn2c(=O)c3cccn3c3cccnc32)CC1
InChIInChI=1S/C20H25N5O2/c1-2-9-22-12-14-23(15-13-22)18(26)7-11-25-19-16(5-3-8-21-19)24-10-4-6-17(24)20(25)27/h3-6,8,10H,2,7,9,11-15H2,1H3
InChIKeyMHMMSNXONAWSKM-UHFFFAOYSA-N
MW367.45 g/mol
LogP1.59
Rot. Bonds5

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

8-[3-oxo-3-(4-propylpiperazin-1-yl)propyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (PubChem CID 24791943) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 8-[3-oxo-3-(4-propylpiperazin-1-yl)propyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one.

Molecular Properties

Compound Name8-[3-oxo-3-(4-propylpiperazin-1-yl)propyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
PubChem CID24791943
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name8-[3-oxo-3-(4-propylpiperazin-1-yl)propyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
SMILESCCCN1CCN(C(=O)CCn2c(=O)c3cccn3c3cccnc32)CC1
InChIInChI=1S/C20H25N5O2/c1-2-9-22-12-14-23(15-13-22)18(26)7-11-25-19-16(5-3-8-21-19)24-10-4-6-17(24)20(25)27/h3-6,8,10H,2,7,9,11-15H2,1H3
InChIKeyMHMMSNXONAWSKM-UHFFFAOYSA-N
XLogP1.59
TPSA62.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-[3-oxo-3-(4-propylpiperazin-1-yl)propyl]-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-oxo-3-(4-propylpiperazin-1-yl)propyl]-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-oxo-3-(4-propylpiperazin-1-yl)propyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (CID 24791943) is 8-[3-oxo-3-(4-propylpiperazin-1-yl)propyl]-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-oxo-3-(4-propylpiperazin-1-yl)propyl]-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-oxo-3-(4-propylpiperazin-1-yl)propyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is CCCN1CCN(C(=O)CCn2c(=O)c3cccn3c3cccnc32)CC1.
What is the InChIKey of 8-[3-oxo-3-(4-propylpiperazin-1-yl)propyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The InChIKey is MHMMSNXONAWSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-2-9-22-12-14-23(15-13-22)18(26)7-11-25-19-16(5-3-8-21-19)24-10-4-6-17(24)20(25)27/h3-6,8,10H,2,7,9,11-15H2,1H3.
What are the key properties of 8-[3-oxo-3-(4-propylpiperazin-1-yl)propyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
8-[3-oxo-3-(4-propylpiperazin-1-yl)propyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one has a molecular weight of 367.45 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-oxo-3-(4-propylpiperazin-1-yl)propyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is sourced from PubChem (CID 24791943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).