(4-methylpiperazin-1-yl)-(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraen-5-yl)methanone

C18H25N5O — CID 20919419

IUPAC(4-methylpiperazin-1-yl)-(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraen-5-yl)methanone
SMILESCN1CCN(C(=O)c2cnn3c4c(cnc23)CCCCCC4)CC1
InChIInChI=1S/C18H25N5O/c1-21-8-10-22(11-9-21)18(24)15-13-20-23-16-7-5-3-2-4-6-14(16)12-19-17(15)23/h12-13H,2-11H2,1H3
InChIKeyYXFVJGPNMCCAQX-UHFFFAOYSA-N
MW327.43 g/mol
LogP1.78
Rot. Bonds1

About (4-methylpiperazin-1-yl)-(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraen-5-yl)methanone

(4-methylpiperazin-1-yl)-(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraen-5-yl)methanone (PubChem CID 20919419) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraen-5-yl)methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraen-5-yl)methanone
PubChem CID20919419
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name(4-methylpiperazin-1-yl)-(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraen-5-yl)methanone
SMILESCN1CCN(C(=O)c2cnn3c4c(cnc23)CCCCCC4)CC1
InChIInChI=1S/C18H25N5O/c1-21-8-10-22(11-9-21)18(24)15-13-20-23-16-7-5-3-2-4-6-14(16)12-19-17(15)23/h12-13H,2-11H2,1H3
InChIKeyYXFVJGPNMCCAQX-UHFFFAOYSA-N
XLogP1.78
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraen-5-yl)methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraen-5-yl)methanone (CID 20919419) is (4-methylpiperazin-1-yl)-(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraen-5-yl)methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraen-5-yl)methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraen-5-yl)methanone is CN1CCN(C(=O)c2cnn3c4c(cnc23)CCCCCC4)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraen-5-yl)methanone?
The InChIKey is YXFVJGPNMCCAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O/c1-21-8-10-22(11-9-21)18(24)15-13-20-23-16-7-5-3-2-4-6-14(16)12-19-17(15)23/h12-13H,2-11H2,1H3.
What are the key properties of (4-methylpiperazin-1-yl)-(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraen-5-yl)methanone?
(4-methylpiperazin-1-yl)-(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraen-5-yl)methanone has a molecular weight of 327.43 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraen-5-yl)methanone is sourced from PubChem (CID 20919419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).