2-(2-methyl-6-piperidin-3-ylpyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole

C21H25N5 — CID 56711438

IUPAC2-(2-methyl-6-piperidin-3-ylpyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCc1nc(C2CCCNC2)cc(N2CCc3[nH]c4ccccc4c3C2)n1
InChIInChI=1S/C21H25N5/c1-14-23-20(15-5-4-9-22-12-15)11-21(24-14)26-10-8-19-17(13-26)16-6-2-3-7-18(16)25-19/h2-3,6-7,11,15,22,25H,4-5,8-10,12-13H2,1H3
InChIKeyKZFVMDUOZYTTRI-UHFFFAOYSA-N
MW347.47 g/mol
LogP3.30
Rot. Bonds2

About 2-(2-methyl-6-piperidin-3-ylpyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole

2-(2-methyl-6-piperidin-3-ylpyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole (PubChem CID 56711438) has the molecular formula C21H25N5 and a molecular weight of 347.47 g/mol. Its IUPAC name is 2-(2-methyl-6-piperidin-3-ylpyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name2-(2-methyl-6-piperidin-3-ylpyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
PubChem CID56711438
Molecular FormulaC21H25N5
Molecular Weight347.47 g/mol
Exact Mass347.21
IUPAC Name2-(2-methyl-6-piperidin-3-ylpyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCc1nc(C2CCCNC2)cc(N2CCc3[nH]c4ccccc4c3C2)n1
InChIInChI=1S/C21H25N5/c1-14-23-20(15-5-4-9-22-12-15)11-21(24-14)26-10-8-19-17(13-26)16-6-2-3-7-18(16)25-19/h2-3,6-7,11,15,22,25H,4-5,8-10,12-13H2,1H3
InChIKeyKZFVMDUOZYTTRI-UHFFFAOYSA-N
XLogP3.30
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-6-piperidin-3-ylpyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 2-(2-methyl-6-piperidin-3-ylpyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole (CID 56711438) is 2-(2-methyl-6-piperidin-3-ylpyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 2-(2-methyl-6-piperidin-3-ylpyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 2-(2-methyl-6-piperidin-3-ylpyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole is Cc1nc(C2CCCNC2)cc(N2CCc3[nH]c4ccccc4c3C2)n1.
What is the InChIKey of 2-(2-methyl-6-piperidin-3-ylpyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The InChIKey is KZFVMDUOZYTTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5/c1-14-23-20(15-5-4-9-22-12-15)11-21(24-14)26-10-8-19-17(13-26)16-6-2-3-7-18(16)25-19/h2-3,6-7,11,15,22,25H,4-5,8-10,12-13H2,1H3.
What are the key properties of 2-(2-methyl-6-piperidin-3-ylpyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole?
2-(2-methyl-6-piperidin-3-ylpyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole has a molecular weight of 347.47 g/mol, XLogP of 3.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-6-piperidin-3-ylpyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 56711438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).