1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one

C52H50N10O4 — CID 167702656

IUPAC1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](c2nn(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc23)C1.C=CC(=O)N1CCC[C@H](c2nn(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc23)C1
InChIInChI=1S/2C26H25N5O2/c2*1-2-23(32)30-16-6-7-18(17-30)24-22-14-15-28-26(27)25(22)31(29-24)19-10-12-21(13-11-19)33-20-8-4-3-5-9-20/h2*2-5,8-15,18H,1,6-7,16-17H2,(H2,27,28)/t2*18-/m10/s1
InChIKeyYQCWUWDFMWGAFE-JJMXQKMNSA-N
MW879.04 g/mol
LogP9.37
Rot. Bonds10

About 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 167702656) has the molecular formula C52H50N10O4 and a molecular weight of 879.04 g/mol. Its IUPAC name is 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID167702656
Molecular FormulaC52H50N10O4
Molecular Weight879.04 g/mol
Exact Mass878.40
IUPAC Name1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](c2nn(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc23)C1.C=CC(=O)N1CCC[C@H](c2nn(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc23)C1
InChIInChI=1S/2C26H25N5O2/c2*1-2-23(32)30-16-6-7-18(17-30)24-22-14-15-28-26(27)25(22)31(29-24)19-10-12-21(13-11-19)33-20-8-4-3-5-9-20/h2*2-5,8-15,18H,1,6-7,16-17H2,(H2,27,28)/t2*18-/m10/s1
InChIKeyYQCWUWDFMWGAFE-JJMXQKMNSA-N
XLogP9.37
TPSA172.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.04
LogP ≤ 59.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one (CID 167702656) is 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](c2nn(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc23)C1.C=CC(=O)N1CCC[C@H](c2nn(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc23)C1.
What is the InChIKey of 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is YQCWUWDFMWGAFE-JJMXQKMNSA-N. The full InChI is InChI=1S/2C26H25N5O2/c2*1-2-23(32)30-16-6-7-18(17-30)24-22-14-15-28-26(27)25(22)31(29-24)19-10-12-21(13-11-19)33-20-8-4-3-5-9-20/h2*2-5,8-15,18H,1,6-7,16-17H2,(H2,27,28)/t2*18-/m10/s1.
What are the key properties of 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 879.04 g/mol, XLogP of 9.37, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167702656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).