3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid;1-[3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridin-6-yl]-2-hydroxyethanone

C55H68N10O4 — CID 159142169

IUPAC3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid;1-[3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridin-6-yl]-2-hydroxyethanone
SMILESO=C(CO)c1cc(N2CCC(CN3CCCC3)CC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1.O=C(O)c1cc(N2CCC(CN3CCCC3)CC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIInChI=1S/C28H35N5O2.C27H33N5O2/c34-19-25(35)23-17-24(32-15-11-20(12-16-32)18-31-13-4-5-14-31)26-27(21-7-6-8-21)30-33(28(26)29-23)22-9-2-1-3-10-22;33-27(34)22-17-23(31-15-11-19(12-16-31)18-30-13-4-5-14-30)24-25(20-7-6-8-20)29-32(26(24)28-22)21-9-2-1-3-10-21/h1-3,9-10,17,20-21,34H,4-8,11-16,18-19H2;1-3,9-10,17,19-20H,4-8,11-16,18H2,(H,33,34)
InChIKeyKIFLAVFEGYNRQW-UHFFFAOYSA-N
MW933.21 g/mol
LogP8.87
Rot. Bonds13

About 3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid;1-[3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridin-6-yl]-2-hydroxyethanone

3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid;1-[3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridin-6-yl]-2-hydroxyethanone (PubChem CID 159142169) has the molecular formula C55H68N10O4 and a molecular weight of 933.21 g/mol. Its IUPAC name is 3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid;1-[3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridin-6-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid;1-[3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridin-6-yl]-2-hydroxyethanone
PubChem CID159142169
Molecular FormulaC55H68N10O4
Molecular Weight933.21 g/mol
Exact Mass932.54
IUPAC Name3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid;1-[3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridin-6-yl]-2-hydroxyethanone
SMILESO=C(CO)c1cc(N2CCC(CN3CCCC3)CC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1.O=C(O)c1cc(N2CCC(CN3CCCC3)CC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIInChI=1S/C28H35N5O2.C27H33N5O2/c34-19-25(35)23-17-24(32-15-11-20(12-16-32)18-31-13-4-5-14-31)26-27(21-7-6-8-21)30-33(28(26)29-23)22-9-2-1-3-10-22;33-27(34)22-17-23(31-15-11-19(12-16-31)18-30-13-4-5-14-30)24-25(20-7-6-8-20)29-32(26(24)28-22)21-9-2-1-3-10-21/h1-3,9-10,17,20-21,34H,4-8,11-16,18-19H2;1-3,9-10,17,19-20H,4-8,11-16,18H2,(H,33,34)
InChIKeyKIFLAVFEGYNRQW-UHFFFAOYSA-N
XLogP8.87
TPSA148.98 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.21
LogP ≤ 58.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid;1-[3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridin-6-yl]-2-hydroxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid;1-[3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridin-6-yl]-2-hydroxyethanone?
The IUPAC name of 3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid;1-[3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridin-6-yl]-2-hydroxyethanone (CID 159142169) is 3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid;1-[3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridin-6-yl]-2-hydroxyethanone.
What is the SMILES notation for 3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid;1-[3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridin-6-yl]-2-hydroxyethanone?
The canonical SMILES for 3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid;1-[3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridin-6-yl]-2-hydroxyethanone is O=C(CO)c1cc(N2CCC(CN3CCCC3)CC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1.O=C(O)c1cc(N2CCC(CN3CCCC3)CC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1.
What is the InChIKey of 3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid;1-[3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridin-6-yl]-2-hydroxyethanone?
The InChIKey is KIFLAVFEGYNRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O2.C27H33N5O2/c34-19-25(35)23-17-24(32-15-11-20(12-16-32)18-31-13-4-5-14-31)26-27(21-7-6-8-21)30-33(28(26)29-23)22-9-2-1-3-10-22;33-27(34)22-17-23(31-15-11-19(12-16-31)18-30-13-4-5-14-30)24-25(20-7-6-8-20)29-32(26(24)28-22)21-9-2-1-3-10-21/h1-3,9-10,17,20-21,34H,4-8,11-16,18-19H2;1-3,9-10,17,19-20H,4-8,11-16,18H2,(H,33,34).
What are the key properties of 3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid;1-[3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridin-6-yl]-2-hydroxyethanone?
3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid;1-[3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridin-6-yl]-2-hydroxyethanone has a molecular weight of 933.21 g/mol, XLogP of 8.87, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid;1-[3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridin-6-yl]-2-hydroxyethanone is sourced from PubChem (CID 159142169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).