(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone

C22H24ClN5O2 — CID 156533155

IUPAC(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone
SMILESCc1nn(C)c2ncc(C(=O)N3CC[C@]4(Cc5ccccc5CN4)[C@H](O)C3)c(Cl)c12
InChIInChI=1S/C22H24ClN5O2/c1-13-18-19(23)16(11-24-20(18)27(2)26-13)21(30)28-8-7-22(17(29)12-28)9-14-5-3-4-6-15(14)10-25-22/h3-6,11,17,25,29H,7-10,12H2,1-2H3/t17-,22+/m1/s1
InChIKeyUYTLRJLMEUEYGZ-VGSWGCGISA-N
MW425.92 g/mol
LogP2.22
Rot. Bonds1

About (4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone

(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone (PubChem CID 156533155) has the molecular formula C22H24ClN5O2 and a molecular weight of 425.92 g/mol. Its IUPAC name is (4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone
PubChem CID156533155
Molecular FormulaC22H24ClN5O2
Molecular Weight425.92 g/mol
Exact Mass425.16
IUPAC Name(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone
SMILESCc1nn(C)c2ncc(C(=O)N3CC[C@]4(Cc5ccccc5CN4)[C@H](O)C3)c(Cl)c12
InChIInChI=1S/C22H24ClN5O2/c1-13-18-19(23)16(11-24-20(18)27(2)26-13)21(30)28-8-7-22(17(29)12-28)9-14-5-3-4-6-15(14)10-25-22/h3-6,11,17,25,29H,7-10,12H2,1-2H3/t17-,22+/m1/s1
InChIKeyUYTLRJLMEUEYGZ-VGSWGCGISA-N
XLogP2.22
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone?
The IUPAC name of (4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone (CID 156533155) is (4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone.
What is the SMILES notation for (4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone?
The canonical SMILES for (4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone is Cc1nn(C)c2ncc(C(=O)N3CC[C@]4(Cc5ccccc5CN4)[C@H](O)C3)c(Cl)c12.
What is the InChIKey of (4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone?
The InChIKey is UYTLRJLMEUEYGZ-VGSWGCGISA-N. The full InChI is InChI=1S/C22H24ClN5O2/c1-13-18-19(23)16(11-24-20(18)27(2)26-13)21(30)28-8-7-22(17(29)12-28)9-14-5-3-4-6-15(14)10-25-22/h3-6,11,17,25,29H,7-10,12H2,1-2H3/t17-,22+/m1/s1.
What are the key properties of (4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone?
(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone has a molecular weight of 425.92 g/mol, XLogP of 2.22, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 156533155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).