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

C29H29N5O — CID 58354734

IUPAC12-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESc1cncc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(OCCCN5CCCCC5)cc4)cc23)c1
InChIInChI=1S/C29H29N5O/c1-2-12-34(13-3-1)14-5-15-35-24-9-7-21(8-10-24)23-16-26-25-17-27(22-6-4-11-30-18-22)31-20-28(25)33-29(26)32-19-23/h4,6-11,16-20H,1-3,5,12-15H2,(H,32,33)
InChIKeyQGNAEZMXKFRNNS-UHFFFAOYSA-N
MW463.59 g/mol
LogP6.09
Rot. Bonds7

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

12-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 58354734) has the molecular formula C29H29N5O and a molecular weight of 463.59 g/mol. Its IUPAC name is 12-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

Compound Name12-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
PubChem CID58354734
Molecular FormulaC29H29N5O
Molecular Weight463.59 g/mol
Exact Mass463.24
IUPAC Name12-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESc1cncc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(OCCCN5CCCCC5)cc4)cc23)c1
InChIInChI=1S/C29H29N5O/c1-2-12-34(13-3-1)14-5-15-35-24-9-7-21(8-10-24)23-16-26-25-17-27(22-6-4-11-30-18-22)31-20-28(25)33-29(26)32-19-23/h4,6-11,16-20H,1-3,5,12-15H2,(H,32,33)
InChIKeyQGNAEZMXKFRNNS-UHFFFAOYSA-N
XLogP6.09
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.59
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 12-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-pyridin-3-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-(3-piperidin-1-ylpropoxy)phenyl]-4-pyridin-3-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-(3-piperidin-1-ylpropoxy)phenyl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 58354734) is 12-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-pyridin-3-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-(3-piperidin-1-ylpropoxy)phenyl]-4-pyridin-3-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-(3-piperidin-1-ylpropoxy)phenyl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is c1cncc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(OCCCN5CCCCC5)cc4)cc23)c1.
What is the InChIKey of 12-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The InChIKey is QGNAEZMXKFRNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O/c1-2-12-34(13-3-1)14-5-15-35-24-9-7-21(8-10-24)23-16-26-25-17-27(22-6-4-11-30-18-22)31-20-28(25)33-29(26)32-19-23/h4,6-11,16-20H,1-3,5,12-15H2,(H,32,33).
What are the key properties of 12-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
12-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 463.59 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 58354734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).