1-[3-[1-ethyl-6-(methoxymethyl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enyl]piperidine-4-carboxylic acid

C25H31N5O3 — CID 69185543

IUPAC1-[3-[1-ethyl-6-(methoxymethyl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enyl]piperidine-4-carboxylic acid
SMILESCCn1ncc2c(-c3cncc(C)c3)c(C=CCN3CCC(C(=O)O)CC3)c(COC)nc21
InChIInChI=1S/C25H31N5O3/c1-4-30-24-21(15-27-30)23(19-12-17(2)13-26-14-19)20(22(28-24)16-33-3)6-5-9-29-10-7-18(8-11-29)25(31)32/h5-6,12-15,18H,4,7-11,16H2,1-3H3,(H,31,32)
InChIKeyPPNSXSRSFOJRJK-UHFFFAOYSA-N
MW449.56 g/mol
LogP3.78
Rot. Bonds8

About 1-[3-[1-ethyl-6-(methoxymethyl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enyl]piperidine-4-carboxylic acid

1-[3-[1-ethyl-6-(methoxymethyl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enyl]piperidine-4-carboxylic acid (PubChem CID 69185543) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 1-[3-[1-ethyl-6-(methoxymethyl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[1-ethyl-6-(methoxymethyl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enyl]piperidine-4-carboxylic acid
PubChem CID69185543
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name1-[3-[1-ethyl-6-(methoxymethyl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enyl]piperidine-4-carboxylic acid
SMILESCCn1ncc2c(-c3cncc(C)c3)c(C=CCN3CCC(C(=O)O)CC3)c(COC)nc21
InChIInChI=1S/C25H31N5O3/c1-4-30-24-21(15-27-30)23(19-12-17(2)13-26-14-19)20(22(28-24)16-33-3)6-5-9-29-10-7-18(8-11-29)25(31)32/h5-6,12-15,18H,4,7-11,16H2,1-3H3,(H,31,32)
InChIKeyPPNSXSRSFOJRJK-UHFFFAOYSA-N
XLogP3.78
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-ethyl-6-(methoxymethyl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[1-ethyl-6-(methoxymethyl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enyl]piperidine-4-carboxylic acid (CID 69185543) is 1-[3-[1-ethyl-6-(methoxymethyl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[1-ethyl-6-(methoxymethyl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[1-ethyl-6-(methoxymethyl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enyl]piperidine-4-carboxylic acid is CCn1ncc2c(-c3cncc(C)c3)c(C=CCN3CCC(C(=O)O)CC3)c(COC)nc21.
What is the InChIKey of 1-[3-[1-ethyl-6-(methoxymethyl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enyl]piperidine-4-carboxylic acid?
The InChIKey is PPNSXSRSFOJRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-4-30-24-21(15-27-30)23(19-12-17(2)13-26-14-19)20(22(28-24)16-33-3)6-5-9-29-10-7-18(8-11-29)25(31)32/h5-6,12-15,18H,4,7-11,16H2,1-3H3,(H,31,32).
What are the key properties of 1-[3-[1-ethyl-6-(methoxymethyl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enyl]piperidine-4-carboxylic acid?
1-[3-[1-ethyl-6-(methoxymethyl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enyl]piperidine-4-carboxylic acid has a molecular weight of 449.56 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-ethyl-6-(methoxymethyl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 69185543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).