(2R)-N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-(methylamino)propanamide

C28H40N8O — CID 134330528

IUPAC(2R)-N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-(methylamino)propanamide
SMILESCN[C@H](C)C(=O)NC12CCC(Cn3nc(C)c4c3CCN(c3cc(C)nc5c3cnn5C)C4)(CC1)CC2
InChIInChI=1S/C28H40N8O/c1-18-14-24(21-15-30-34(5)25(21)31-18)35-13-6-23-22(16-35)19(2)33-36(23)17-27-7-10-28(11-8-27,12-9-27)32-26(37)20(3)29-4/h14-15,20,29H,6-13,16-17H2,1-5H3,(H,32,37)/t20-,27?,28?/m1/s1
InChIKeyCQISSFUPPYBAEU-AHTGFLRJSA-N
MW504.68 g/mol
LogP3.16
Rot. Bonds6

About (2R)-N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-(methylamino)propanamide

(2R)-N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-(methylamino)propanamide (PubChem CID 134330528) has the molecular formula C28H40N8O and a molecular weight of 504.68 g/mol. Its IUPAC name is (2R)-N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2R)-N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-(methylamino)propanamide
PubChem CID134330528
Molecular FormulaC28H40N8O
Molecular Weight504.68 g/mol
Exact Mass504.33
IUPAC Name(2R)-N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-(methylamino)propanamide
SMILESCN[C@H](C)C(=O)NC12CCC(Cn3nc(C)c4c3CCN(c3cc(C)nc5c3cnn5C)C4)(CC1)CC2
InChIInChI=1S/C28H40N8O/c1-18-14-24(21-15-30-34(5)25(21)31-18)35-13-6-23-22(16-35)19(2)33-36(23)17-27-7-10-28(11-8-27,12-9-27)32-26(37)20(3)29-4/h14-15,20,29H,6-13,16-17H2,1-5H3,(H,32,37)/t20-,27?,28?/m1/s1
InChIKeyCQISSFUPPYBAEU-AHTGFLRJSA-N
XLogP3.16
TPSA92.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.68
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-(methylamino)propanamide?
The IUPAC name of (2R)-N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-(methylamino)propanamide (CID 134330528) is (2R)-N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2R)-N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-(methylamino)propanamide?
The canonical SMILES for (2R)-N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-(methylamino)propanamide is CN[C@H](C)C(=O)NC12CCC(Cn3nc(C)c4c3CCN(c3cc(C)nc5c3cnn5C)C4)(CC1)CC2.
What is the InChIKey of (2R)-N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-(methylamino)propanamide?
The InChIKey is CQISSFUPPYBAEU-AHTGFLRJSA-N. The full InChI is InChI=1S/C28H40N8O/c1-18-14-24(21-15-30-34(5)25(21)31-18)35-13-6-23-22(16-35)19(2)33-36(23)17-27-7-10-28(11-8-27,12-9-27)32-26(37)20(3)29-4/h14-15,20,29H,6-13,16-17H2,1-5H3,(H,32,37)/t20-,27?,28?/m1/s1.
What are the key properties of (2R)-N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-(methylamino)propanamide?
(2R)-N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-(methylamino)propanamide has a molecular weight of 504.68 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-(methylamino)propanamide is sourced from PubChem (CID 134330528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).