9-methyl-4-[methyl(3-piperidin-1-ylpropyl)amino]pyrimido[4,5-b]indole-7-carboxylic acid

C21H27N5O2 — CID 175283427

IUPAC9-methyl-4-[methyl(3-piperidin-1-ylpropyl)amino]pyrimido[4,5-b]indole-7-carboxylic acid
SMILESCN(CCCN1CCCCC1)c1ncnc2c1c1ccc(C(=O)O)cc1n2C
InChIInChI=1S/C21H27N5O2/c1-24(9-6-12-26-10-4-3-5-11-26)19-18-16-8-7-15(21(27)28)13-17(16)25(2)20(18)23-14-22-19/h7-8,13-14H,3-6,9-12H2,1-2H3,(H,27,28)
InChIKeyCCLSGTQWOLBCHW-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.13
Rot. Bonds6

About 9-methyl-4-[methyl(3-piperidin-1-ylpropyl)amino]pyrimido[4,5-b]indole-7-carboxylic acid

9-methyl-4-[methyl(3-piperidin-1-ylpropyl)amino]pyrimido[4,5-b]indole-7-carboxylic acid (PubChem CID 175283427) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 9-methyl-4-[methyl(3-piperidin-1-ylpropyl)amino]pyrimido[4,5-b]indole-7-carboxylic acid.

Molecular Properties

Compound Name9-methyl-4-[methyl(3-piperidin-1-ylpropyl)amino]pyrimido[4,5-b]indole-7-carboxylic acid
PubChem CID175283427
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name9-methyl-4-[methyl(3-piperidin-1-ylpropyl)amino]pyrimido[4,5-b]indole-7-carboxylic acid
SMILESCN(CCCN1CCCCC1)c1ncnc2c1c1ccc(C(=O)O)cc1n2C
InChIInChI=1S/C21H27N5O2/c1-24(9-6-12-26-10-4-3-5-11-26)19-18-16-8-7-15(21(27)28)13-17(16)25(2)20(18)23-14-22-19/h7-8,13-14H,3-6,9-12H2,1-2H3,(H,27,28)
InChIKeyCCLSGTQWOLBCHW-UHFFFAOYSA-N
XLogP3.13
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-4-[methyl(3-piperidin-1-ylpropyl)amino]pyrimido[4,5-b]indole-7-carboxylic acid?
The IUPAC name of 9-methyl-4-[methyl(3-piperidin-1-ylpropyl)amino]pyrimido[4,5-b]indole-7-carboxylic acid (CID 175283427) is 9-methyl-4-[methyl(3-piperidin-1-ylpropyl)amino]pyrimido[4,5-b]indole-7-carboxylic acid.
What is the SMILES notation for 9-methyl-4-[methyl(3-piperidin-1-ylpropyl)amino]pyrimido[4,5-b]indole-7-carboxylic acid?
The canonical SMILES for 9-methyl-4-[methyl(3-piperidin-1-ylpropyl)amino]pyrimido[4,5-b]indole-7-carboxylic acid is CN(CCCN1CCCCC1)c1ncnc2c1c1ccc(C(=O)O)cc1n2C.
What is the InChIKey of 9-methyl-4-[methyl(3-piperidin-1-ylpropyl)amino]pyrimido[4,5-b]indole-7-carboxylic acid?
The InChIKey is CCLSGTQWOLBCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-24(9-6-12-26-10-4-3-5-11-26)19-18-16-8-7-15(21(27)28)13-17(16)25(2)20(18)23-14-22-19/h7-8,13-14H,3-6,9-12H2,1-2H3,(H,27,28).
What are the key properties of 9-methyl-4-[methyl(3-piperidin-1-ylpropyl)amino]pyrimido[4,5-b]indole-7-carboxylic acid?
9-methyl-4-[methyl(3-piperidin-1-ylpropyl)amino]pyrimido[4,5-b]indole-7-carboxylic acid has a molecular weight of 381.48 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-4-[methyl(3-piperidin-1-ylpropyl)amino]pyrimido[4,5-b]indole-7-carboxylic acid is sourced from PubChem (CID 175283427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).