1-[(3R)-3-[3-[4-(2,3-dimethylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one

C28H28N4O2 — CID 130247942

IUPAC1-[(3R)-3-[3-[4-(2,3-dimethylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(C)c4C)cc3)c3cnccc32)C1
InChIInChI=1S/C28H28N4O2/c1-4-27(33)31-16-6-8-22(18-31)32-25-14-15-29-17-24(25)28(30-32)21-10-12-23(13-11-21)34-26-9-5-7-19(2)20(26)3/h4-5,7,9-15,17,22H,1,6,8,16,18H2,2-3H3/t22-/m1/s1
InChIKeyDDLFWGOXDXTLIM-JOCHJYFZSA-N
MW452.56 g/mol
LogP5.86
Rot. Bonds5

About 1-[(3R)-3-[3-[4-(2,3-dimethylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[3-[4-(2,3-dimethylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 130247942) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-[(3R)-3-[3-[4-(2,3-dimethylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[3-[4-(2,3-dimethylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID130247942
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name1-[(3R)-3-[3-[4-(2,3-dimethylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(C)c4C)cc3)c3cnccc32)C1
InChIInChI=1S/C28H28N4O2/c1-4-27(33)31-16-6-8-22(18-31)32-25-14-15-29-17-24(25)28(30-32)21-10-12-23(13-11-21)34-26-9-5-7-19(2)20(26)3/h4-5,7,9-15,17,22H,1,6,8,16,18H2,2-3H3/t22-/m1/s1
InChIKeyDDLFWGOXDXTLIM-JOCHJYFZSA-N
XLogP5.86
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[3-[4-(2,3-dimethylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[3-[4-(2,3-dimethylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 130247942) is 1-[(3R)-3-[3-[4-(2,3-dimethylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[3-[4-(2,3-dimethylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[3-[4-(2,3-dimethylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(C)c4C)cc3)c3cnccc32)C1.
What is the InChIKey of 1-[(3R)-3-[3-[4-(2,3-dimethylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is DDLFWGOXDXTLIM-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-4-27(33)31-16-6-8-22(18-31)32-25-14-15-29-17-24(25)28(30-32)21-10-12-23(13-11-21)34-26-9-5-7-19(2)20(26)3/h4-5,7,9-15,17,22H,1,6,8,16,18H2,2-3H3/t22-/m1/s1.
What are the key properties of 1-[(3R)-3-[3-[4-(2,3-dimethylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[3-[4-(2,3-dimethylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 452.56 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[3-[4-(2,3-dimethylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130247942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).