1-[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]piperazin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone

C30H40N8O2 — CID 138686993

IUPAC1-[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]piperazin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESCc1c(-c2[nH]c3ccc(N4CCN(C(=O)CN5CCC(CO)CC5)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C30H40N8O2/c1-19(2)27-28(23-15-38-30(31-18-32-38)21(4)20(23)3)33-24-5-6-25(34-29(24)27)36-11-13-37(14-12-36)26(40)16-35-9-7-22(17-39)8-10-35/h5-6,15,18-19,22,33,39H,7-14,16-17H2,1-4H3
InChIKeyNMRUWWRASDZXJO-UHFFFAOYSA-N
MW544.70 g/mol
LogP3.37
Rot. Bonds6

About 1-[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]piperazin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone

1-[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]piperazin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone (PubChem CID 138686993) has the molecular formula C30H40N8O2 and a molecular weight of 544.70 g/mol. Its IUPAC name is 1-[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]piperazin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[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]piperazin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone
PubChem CID138686993
Molecular FormulaC30H40N8O2
Molecular Weight544.70 g/mol
Exact Mass544.33
IUPAC Name1-[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]piperazin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESCc1c(-c2[nH]c3ccc(N4CCN(C(=O)CN5CCC(CO)CC5)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C30H40N8O2/c1-19(2)27-28(23-15-38-30(31-18-32-38)21(4)20(23)3)33-24-5-6-25(34-29(24)27)36-11-13-37(14-12-36)26(40)16-35-9-7-22(17-39)8-10-35/h5-6,15,18-19,22,33,39H,7-14,16-17H2,1-4H3
InChIKeyNMRUWWRASDZXJO-UHFFFAOYSA-N
XLogP3.37
TPSA105.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.70
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[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]piperazin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[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]piperazin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[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]piperazin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone (CID 138686993) is 1-[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]piperazin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[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]piperazin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[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]piperazin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone is Cc1c(-c2[nH]c3ccc(N4CCN(C(=O)CN5CCC(CO)CC5)CC4)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 1-[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]piperazin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone?
The InChIKey is NMRUWWRASDZXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N8O2/c1-19(2)27-28(23-15-38-30(31-18-32-38)21(4)20(23)3)33-24-5-6-25(34-29(24)27)36-11-13-37(14-12-36)26(40)16-35-9-7-22(17-39)8-10-35/h5-6,15,18-19,22,33,39H,7-14,16-17H2,1-4H3.
What are the key properties of 1-[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]piperazin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone?
1-[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]piperazin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone has a molecular weight of 544.70 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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]piperazin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 138686993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).