(6-methyl-3-piperazin-1-yl-2-pyridinyl)-[2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C23H29N5O2 — CID 90412011

IUPAC(6-methyl-3-piperazin-1-yl-2-pyridinyl)-[2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1ccc(N2CCNCC2)c(C(=O)N2C3CCC2C(COc2ccccn2)C3)n1
InChIInChI=1S/C23H29N5O2/c1-16-5-7-20(27-12-10-24-11-13-27)22(26-16)23(29)28-18-6-8-19(28)17(14-18)15-30-21-4-2-3-9-25-21/h2-5,7,9,17-19,24H,6,8,10-15H2,1H3
InChIKeyWDUZDRFTFHZVIO-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.27
Rot. Bonds5

About (6-methyl-3-piperazin-1-yl-2-pyridinyl)-[2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone

(6-methyl-3-piperazin-1-yl-2-pyridinyl)-[2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90412011) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is (6-methyl-3-piperazin-1-yl-2-pyridinyl)-[2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name(6-methyl-3-piperazin-1-yl-2-pyridinyl)-[2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID90412011
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name(6-methyl-3-piperazin-1-yl-2-pyridinyl)-[2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1ccc(N2CCNCC2)c(C(=O)N2C3CCC2C(COc2ccccn2)C3)n1
InChIInChI=1S/C23H29N5O2/c1-16-5-7-20(27-12-10-24-11-13-27)22(26-16)23(29)28-18-6-8-19(28)17(14-18)15-30-21-4-2-3-9-25-21/h2-5,7,9,17-19,24H,6,8,10-15H2,1H3
InChIKeyWDUZDRFTFHZVIO-UHFFFAOYSA-N
XLogP2.27
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6-methyl-3-piperazin-1-yl-2-pyridinyl)-[2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of (6-methyl-3-piperazin-1-yl-2-pyridinyl)-[2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90412011) is (6-methyl-3-piperazin-1-yl-2-pyridinyl)-[2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for (6-methyl-3-piperazin-1-yl-2-pyridinyl)-[2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for (6-methyl-3-piperazin-1-yl-2-pyridinyl)-[2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone is Cc1ccc(N2CCNCC2)c(C(=O)N2C3CCC2C(COc2ccccn2)C3)n1.
What is the InChIKey of (6-methyl-3-piperazin-1-yl-2-pyridinyl)-[2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is WDUZDRFTFHZVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-16-5-7-20(27-12-10-24-11-13-27)22(26-16)23(29)28-18-6-8-19(28)17(14-18)15-30-21-4-2-3-9-25-21/h2-5,7,9,17-19,24H,6,8,10-15H2,1H3.
What are the key properties of (6-methyl-3-piperazin-1-yl-2-pyridinyl)-[2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
(6-methyl-3-piperazin-1-yl-2-pyridinyl)-[2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 407.52 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-3-piperazin-1-yl-2-pyridinyl)-[2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90412011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).