methyl 3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate

C28H35N5O2 — CID 126741740

IUPACmethyl 3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(N2CCC(CN3CCCC3)CC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIInChI=1S/C28H35N5O2/c1-35-28(34)23-18-24(32-16-12-20(13-17-32)19-31-14-5-6-15-31)25-26(21-8-7-9-21)30-33(27(25)29-23)22-10-3-2-4-11-22/h2-4,10-11,18,20-21H,5-9,12-17,19H2,1H3
InChIKeyOFMIJPYNYGLFMS-UHFFFAOYSA-N
MW473.62 g/mol
LogP4.79
Rot. Bonds6

About methyl 3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate

methyl 3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126741740) has the molecular formula C28H35N5O2 and a molecular weight of 473.62 g/mol. Its IUPAC name is methyl 3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
PubChem CID126741740
Molecular FormulaC28H35N5O2
Molecular Weight473.62 g/mol
Exact Mass473.28
IUPAC Namemethyl 3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(N2CCC(CN3CCCC3)CC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIInChI=1S/C28H35N5O2/c1-35-28(34)23-18-24(32-16-12-20(13-17-32)19-31-14-5-6-15-31)25-26(21-8-7-9-21)30-33(27(25)29-23)22-10-3-2-4-11-22/h2-4,10-11,18,20-21H,5-9,12-17,19H2,1H3
InChIKeyOFMIJPYNYGLFMS-UHFFFAOYSA-N
XLogP4.79
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of methyl 3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate (CID 126741740) is methyl 3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate is COC(=O)c1cc(N2CCC(CN3CCCC3)CC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1.
What is the InChIKey of methyl 3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is OFMIJPYNYGLFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O2/c1-35-28(34)23-18-24(32-16-12-20(13-17-32)19-31-14-5-6-15-31)25-26(21-8-7-9-21)30-33(27(25)29-23)22-10-3-2-4-11-22/h2-4,10-11,18,20-21H,5-9,12-17,19H2,1H3.
What are the key properties of methyl 3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
methyl 3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 473.62 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126741740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).