2-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C22H23N5O2 — CID 20779958

IUPAC2-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCN1CCN(C(=O)c2cccc(-c3nc4cccc5c4n3CCNC5=O)c2)CC1
InChIInChI=1S/C22H23N5O2/c1-25-10-12-26(13-11-25)22(29)16-5-2-4-15(14-16)20-24-18-7-3-6-17-19(18)27(20)9-8-23-21(17)28/h2-7,14H,8-13H2,1H3,(H,23,28)
InChIKeyOYQFNAXNQDFONR-UHFFFAOYSA-N
MW389.46 g/mol
LogP1.83
Rot. Bonds2

About 2-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 20779958) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 2-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID20779958
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name2-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCN1CCN(C(=O)c2cccc(-c3nc4cccc5c4n3CCNC5=O)c2)CC1
InChIInChI=1S/C22H23N5O2/c1-25-10-12-26(13-11-25)22(29)16-5-2-4-15(14-16)20-24-18-7-3-6-17-19(18)27(20)9-8-23-21(17)28/h2-7,14H,8-13H2,1H3,(H,23,28)
InChIKeyOYQFNAXNQDFONR-UHFFFAOYSA-N
XLogP1.83
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 20779958) is 2-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is CN1CCN(C(=O)c2cccc(-c3nc4cccc5c4n3CCNC5=O)c2)CC1.
What is the InChIKey of 2-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is OYQFNAXNQDFONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-25-10-12-26(13-11-25)22(29)16-5-2-4-15(14-16)20-24-18-7-3-6-17-19(18)27(20)9-8-23-21(17)28/h2-7,14H,8-13H2,1H3,(H,23,28).
What are the key properties of 2-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 389.46 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 20779958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).