2-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylpyrido[3,4-d]pyrimidin-8-yl)ethylamino]benzoic acid

C23H27N5O3 — CID 169154785

IUPAC2-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylpyrido[3,4-d]pyrimidin-8-yl)ethylamino]benzoic acid
SMILESCc1cc2c(=O)n(C)c(N3CCCCC3)nc2c(C(C)Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C23H27N5O3/c1-14-13-17-20(26-23(27(3)21(17)29)28-11-7-4-8-12-28)19(24-14)15(2)25-18-10-6-5-9-16(18)22(30)31/h5-6,9-10,13,15,25H,4,7-8,11-12H2,1-3H3,(H,30,31)
InChIKeyDKYOLRWBUPHUEE-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.50
Rot. Bonds5

About 2-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylpyrido[3,4-d]pyrimidin-8-yl)ethylamino]benzoic acid

2-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylpyrido[3,4-d]pyrimidin-8-yl)ethylamino]benzoic acid (PubChem CID 169154785) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylpyrido[3,4-d]pyrimidin-8-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylpyrido[3,4-d]pyrimidin-8-yl)ethylamino]benzoic acid
PubChem CID169154785
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name2-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylpyrido[3,4-d]pyrimidin-8-yl)ethylamino]benzoic acid
SMILESCc1cc2c(=O)n(C)c(N3CCCCC3)nc2c(C(C)Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C23H27N5O3/c1-14-13-17-20(26-23(27(3)21(17)29)28-11-7-4-8-12-28)19(24-14)15(2)25-18-10-6-5-9-16(18)22(30)31/h5-6,9-10,13,15,25H,4,7-8,11-12H2,1-3H3,(H,30,31)
InChIKeyDKYOLRWBUPHUEE-UHFFFAOYSA-N
XLogP3.50
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylpyrido[3,4-d]pyrimidin-8-yl)ethylamino]benzoic acid?
The IUPAC name of 2-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylpyrido[3,4-d]pyrimidin-8-yl)ethylamino]benzoic acid (CID 169154785) is 2-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylpyrido[3,4-d]pyrimidin-8-yl)ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylpyrido[3,4-d]pyrimidin-8-yl)ethylamino]benzoic acid?
The canonical SMILES for 2-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylpyrido[3,4-d]pyrimidin-8-yl)ethylamino]benzoic acid is Cc1cc2c(=O)n(C)c(N3CCCCC3)nc2c(C(C)Nc2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylpyrido[3,4-d]pyrimidin-8-yl)ethylamino]benzoic acid?
The InChIKey is DKYOLRWBUPHUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-14-13-17-20(26-23(27(3)21(17)29)28-11-7-4-8-12-28)19(24-14)15(2)25-18-10-6-5-9-16(18)22(30)31/h5-6,9-10,13,15,25H,4,7-8,11-12H2,1-3H3,(H,30,31).
What are the key properties of 2-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylpyrido[3,4-d]pyrimidin-8-yl)ethylamino]benzoic acid?
2-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylpyrido[3,4-d]pyrimidin-8-yl)ethylamino]benzoic acid has a molecular weight of 421.50 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylpyrido[3,4-d]pyrimidin-8-yl)ethylamino]benzoic acid is sourced from PubChem (CID 169154785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).