3-(3,3-dimethylmorpholin-4-yl)-1-[(2R,5S)-4-[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-dimethylpiperazin-1-yl]propan-1-one

C33H46N8O2 — CID 138686995

IUPAC3-(3,3-dimethylmorpholin-4-yl)-1-[(2R,5S)-4-[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-dimethylpiperazin-1-yl]propan-1-one
SMILESCc1c(-c2[nH]c3ccc(N4C[C@@H](C)N(C(=O)CCN5CCOCC5(C)C)C[C@@H]4C)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C33H46N8O2/c1-20(2)29-30(25-17-41-32(34-19-35-41)24(6)23(25)5)36-26-9-10-27(37-31(26)29)39-15-22(4)40(16-21(39)3)28(42)11-12-38-13-14-43-18-33(38,7)8/h9-10,17,19-22,36H,11-16,18H2,1-8H3/t21-,22+/m0/s1
InChIKeyFOKNJISJLQUZBL-FCHUYYIVSA-N
MW586.79 g/mol
LogP4.94
Rot. Bonds6

About 3-(3,3-dimethylmorpholin-4-yl)-1-[(2R,5S)-4-[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-dimethylpiperazin-1-yl]propan-1-one

3-(3,3-dimethylmorpholin-4-yl)-1-[(2R,5S)-4-[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-dimethylpiperazin-1-yl]propan-1-one (PubChem CID 138686995) has the molecular formula C33H46N8O2 and a molecular weight of 586.79 g/mol. Its IUPAC name is 3-(3,3-dimethylmorpholin-4-yl)-1-[(2R,5S)-4-[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-dimethylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,3-dimethylmorpholin-4-yl)-1-[(2R,5S)-4-[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-dimethylpiperazin-1-yl]propan-1-one
PubChem CID138686995
Molecular FormulaC33H46N8O2
Molecular Weight586.79 g/mol
Exact Mass586.37
IUPAC Name3-(3,3-dimethylmorpholin-4-yl)-1-[(2R,5S)-4-[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-dimethylpiperazin-1-yl]propan-1-one
SMILESCc1c(-c2[nH]c3ccc(N4C[C@@H](C)N(C(=O)CCN5CCOCC5(C)C)C[C@@H]4C)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C33H46N8O2/c1-20(2)29-30(25-17-41-32(34-19-35-41)24(6)23(25)5)36-26-9-10-27(37-31(26)29)39-15-22(4)40(16-21(39)3)28(42)11-12-38-13-14-43-18-33(38,7)8/h9-10,17,19-22,36H,11-16,18H2,1-8H3/t21-,22+/m0/s1
InChIKeyFOKNJISJLQUZBL-FCHUYYIVSA-N
XLogP4.94
TPSA94.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.79
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(3,3-dimethylmorpholin-4-yl)-1-[(2R,5S)-4-[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-dimethylpiperazin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylmorpholin-4-yl)-1-[(2R,5S)-4-[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-dimethylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3,3-dimethylmorpholin-4-yl)-1-[(2R,5S)-4-[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-dimethylpiperazin-1-yl]propan-1-one (CID 138686995) is 3-(3,3-dimethylmorpholin-4-yl)-1-[(2R,5S)-4-[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-dimethylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,3-dimethylmorpholin-4-yl)-1-[(2R,5S)-4-[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-dimethylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,3-dimethylmorpholin-4-yl)-1-[(2R,5S)-4-[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-dimethylpiperazin-1-yl]propan-1-one is Cc1c(-c2[nH]c3ccc(N4C[C@@H](C)N(C(=O)CCN5CCOCC5(C)C)C[C@@H]4C)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 3-(3,3-dimethylmorpholin-4-yl)-1-[(2R,5S)-4-[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-dimethylpiperazin-1-yl]propan-1-one?
The InChIKey is FOKNJISJLQUZBL-FCHUYYIVSA-N. The full InChI is InChI=1S/C33H46N8O2/c1-20(2)29-30(25-17-41-32(34-19-35-41)24(6)23(25)5)36-26-9-10-27(37-31(26)29)39-15-22(4)40(16-21(39)3)28(42)11-12-38-13-14-43-18-33(38,7)8/h9-10,17,19-22,36H,11-16,18H2,1-8H3/t21-,22+/m0/s1.
What are the key properties of 3-(3,3-dimethylmorpholin-4-yl)-1-[(2R,5S)-4-[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-dimethylpiperazin-1-yl]propan-1-one?
3-(3,3-dimethylmorpholin-4-yl)-1-[(2R,5S)-4-[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-dimethylpiperazin-1-yl]propan-1-one has a molecular weight of 586.79 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylmorpholin-4-yl)-1-[(2R,5S)-4-[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-dimethylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 138686995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).