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

C27H25N5 — CID 58266401

IUPAC12-[4-(piperidin-1-ylmethyl)phenyl]-4-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESc1cc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)ccn1
InChIInChI=1S/C27H25N5/c1-2-12-32(13-3-1)18-19-4-6-20(7-5-19)22-14-24-23-15-25(21-8-10-28-11-9-21)29-17-26(23)31-27(24)30-16-22/h4-11,14-17H,1-3,12-13,18H2,(H,30,31)
InChIKeyIANXMZMJBKUVLQ-UHFFFAOYSA-N
MW419.53 g/mol
LogP5.83
Rot. Bonds4

About 12-[4-(piperidin-1-ylmethyl)phenyl]-4-pyridin-4-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-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 58266401) has the molecular formula C27H25N5 and a molecular weight of 419.53 g/mol. Its IUPAC name is 12-[4-(piperidin-1-ylmethyl)phenyl]-4-pyridin-4-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-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
PubChem CID58266401
Molecular FormulaC27H25N5
Molecular Weight419.53 g/mol
Exact Mass419.21
IUPAC Name12-[4-(piperidin-1-ylmethyl)phenyl]-4-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESc1cc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)ccn1
InChIInChI=1S/C27H25N5/c1-2-12-32(13-3-1)18-19-4-6-20(7-5-19)22-14-24-23-15-25(21-8-10-28-11-9-21)29-17-26(23)31-27(24)30-16-22/h4-11,14-17H,1-3,12-13,18H2,(H,30,31)
InChIKeyIANXMZMJBKUVLQ-UHFFFAOYSA-N
XLogP5.83
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 12-[4-(piperidin-1-ylmethyl)phenyl]-4-pyridin-4-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-pyridin-4-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-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 58266401) is 12-[4-(piperidin-1-ylmethyl)phenyl]-4-pyridin-4-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-pyridin-4-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-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is c1cc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)ccn1.
What is the InChIKey of 12-[4-(piperidin-1-ylmethyl)phenyl]-4-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The InChIKey is IANXMZMJBKUVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5/c1-2-12-32(13-3-1)18-19-4-6-20(7-5-19)22-14-24-23-15-25(21-8-10-28-11-9-21)29-17-26(23)31-27(24)30-16-22/h4-11,14-17H,1-3,12-13,18H2,(H,30,31).
What are the key properties of 12-[4-(piperidin-1-ylmethyl)phenyl]-4-pyridin-4-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-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 419.53 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(piperidin-1-ylmethyl)phenyl]-4-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 58266401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).