3-(dimethylamino)-1-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one

C28H36N8O — CID 138686644

IUPAC3-(dimethylamino)-1-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one
SMILESCc1c(-c2[nH]c3ccc(N4C[C@H]5C[C@@H]4CN5C(=O)CCN(C)C)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C28H36N8O/c1-16(2)25-26(21-14-36-28(29-15-30-36)18(4)17(21)3)31-22-7-8-23(32-27(22)25)34-12-20-11-19(34)13-35(20)24(37)9-10-33(5)6/h7-8,14-16,19-20,31H,9-13H2,1-6H3/t19-,20-/m1/s1
InChIKeyCCVHVQAAPZKOAS-WOJBJXKFSA-N
MW500.65 g/mol
LogP3.75
Rot. Bonds6

About 3-(dimethylamino)-1-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one

3-(dimethylamino)-1-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one (PubChem CID 138686644) has the molecular formula C28H36N8O and a molecular weight of 500.65 g/mol. Its IUPAC name is 3-(dimethylamino)-1-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-1-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one
PubChem CID138686644
Molecular FormulaC28H36N8O
Molecular Weight500.65 g/mol
Exact Mass500.30
IUPAC Name3-(dimethylamino)-1-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one
SMILESCc1c(-c2[nH]c3ccc(N4C[C@H]5C[C@@H]4CN5C(=O)CCN(C)C)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C28H36N8O/c1-16(2)25-26(21-14-36-28(29-15-30-36)18(4)17(21)3)31-22-7-8-23(32-27(22)25)34-12-20-11-19(34)13-35(20)24(37)9-10-33(5)6/h7-8,14-16,19-20,31H,9-13H2,1-6H3/t19-,20-/m1/s1
InChIKeyCCVHVQAAPZKOAS-WOJBJXKFSA-N
XLogP3.75
TPSA85.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(dimethylamino)-1-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-1-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one?
The IUPAC name of 3-(dimethylamino)-1-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one (CID 138686644) is 3-(dimethylamino)-1-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one.
What is the SMILES notation for 3-(dimethylamino)-1-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one?
The canonical SMILES for 3-(dimethylamino)-1-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one is Cc1c(-c2[nH]c3ccc(N4C[C@H]5C[C@@H]4CN5C(=O)CCN(C)C)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 3-(dimethylamino)-1-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one?
The InChIKey is CCVHVQAAPZKOAS-WOJBJXKFSA-N. The full InChI is InChI=1S/C28H36N8O/c1-16(2)25-26(21-14-36-28(29-15-30-36)18(4)17(21)3)31-22-7-8-23(32-27(22)25)34-12-20-11-19(34)13-35(20)24(37)9-10-33(5)6/h7-8,14-16,19-20,31H,9-13H2,1-6H3/t19-,20-/m1/s1.
What are the key properties of 3-(dimethylamino)-1-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one?
3-(dimethylamino)-1-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one has a molecular weight of 500.65 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one is sourced from PubChem (CID 138686644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).