12-[4-(piperidin-1-ylmethyl)phenyl]-4-(3H-pyrazol-5-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

C25H24N6 — CID 58266542

IUPAC12-[4-(piperidin-1-ylmethyl)phenyl]-4-(3H-pyrazol-5-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESC1=C(c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)N=NC1
InChIInChI=1S/C25H24N6/c1-2-10-31(11-3-1)16-17-4-6-18(7-5-17)19-12-21-20-13-23(22-8-9-28-30-22)26-15-24(20)29-25(21)27-14-19/h4-8,12-15H,1-3,9-11,16H2,(H,27,29)
InChIKeyZTVLKPCGTKSSRJ-UHFFFAOYSA-N
MW408.51 g/mol
LogP5.57
Rot. Bonds4

About 12-[4-(piperidin-1-ylmethyl)phenyl]-4-(3H-pyrazol-5-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

12-[4-(piperidin-1-ylmethyl)phenyl]-4-(3H-pyrazol-5-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 58266542) has the molecular formula C25H24N6 and a molecular weight of 408.51 g/mol. Its IUPAC name is 12-[4-(piperidin-1-ylmethyl)phenyl]-4-(3H-pyrazol-5-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

Compound Name12-[4-(piperidin-1-ylmethyl)phenyl]-4-(3H-pyrazol-5-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
PubChem CID58266542
Molecular FormulaC25H24N6
Molecular Weight408.51 g/mol
Exact Mass408.21
IUPAC Name12-[4-(piperidin-1-ylmethyl)phenyl]-4-(3H-pyrazol-5-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESC1=C(c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)N=NC1
InChIInChI=1S/C25H24N6/c1-2-10-31(11-3-1)16-17-4-6-18(7-5-17)19-12-21-20-13-23(22-8-9-28-30-22)26-15-24(20)29-25(21)27-14-19/h4-8,12-15H,1-3,9-11,16H2,(H,27,29)
InChIKeyZTVLKPCGTKSSRJ-UHFFFAOYSA-N
XLogP5.57
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.51
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-[4-(piperidin-1-ylmethyl)phenyl]-4-(3H-pyrazol-5-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[4-(piperidin-1-ylmethyl)phenyl]-4-(3H-pyrazol-5-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The IUPAC name of 12-[4-(piperidin-1-ylmethyl)phenyl]-4-(3H-pyrazol-5-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 58266542) is 12-[4-(piperidin-1-ylmethyl)phenyl]-4-(3H-pyrazol-5-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.
What is the SMILES notation for 12-[4-(piperidin-1-ylmethyl)phenyl]-4-(3H-pyrazol-5-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The canonical SMILES for 12-[4-(piperidin-1-ylmethyl)phenyl]-4-(3H-pyrazol-5-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is C1=C(c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)N=NC1.
What is the InChIKey of 12-[4-(piperidin-1-ylmethyl)phenyl]-4-(3H-pyrazol-5-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The InChIKey is ZTVLKPCGTKSSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6/c1-2-10-31(11-3-1)16-17-4-6-18(7-5-17)19-12-21-20-13-23(22-8-9-28-30-22)26-15-24(20)29-25(21)27-14-19/h4-8,12-15H,1-3,9-11,16H2,(H,27,29).
What are the key properties of 12-[4-(piperidin-1-ylmethyl)phenyl]-4-(3H-pyrazol-5-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
12-[4-(piperidin-1-ylmethyl)phenyl]-4-(3H-pyrazol-5-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 408.51 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(piperidin-1-ylmethyl)phenyl]-4-(3H-pyrazol-5-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 58266542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).