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-(2-oxa-7-azaspiro[4.4]nonan-7-yl)ethanone

C31H40N8O2 — CID 138725478

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-(2-oxa-7-azaspiro[4.4]nonan-7-yl)ethanone
SMILESCc1c(-c2[nH]c3ccc(N4CCN(C(=O)CN5CCC6(CCOC6)C5)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C31H40N8O2/c1-20(2)27-28(23-15-39-30(32-19-33-39)22(4)21(23)3)34-24-5-6-25(35-29(24)27)37-10-12-38(13-11-37)26(40)16-36-9-7-31(17-36)8-14-41-18-31/h5-6,15,19-20,34H,7-14,16-18H2,1-4H3
InChIKeyDQGCMPWRYMGOKN-UHFFFAOYSA-N
MW556.72 g/mol
LogP3.77
Rot. Bonds5

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-(2-oxa-7-azaspiro[4.4]nonan-7-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-(2-oxa-7-azaspiro[4.4]nonan-7-yl)ethanone (PubChem CID 138725478) has the molecular formula C31H40N8O2 and a molecular weight of 556.72 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-(2-oxa-7-azaspiro[4.4]nonan-7-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-(2-oxa-7-azaspiro[4.4]nonan-7-yl)ethanone
PubChem CID138725478
Molecular FormulaC31H40N8O2
Molecular Weight556.72 g/mol
Exact Mass556.33
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-(2-oxa-7-azaspiro[4.4]nonan-7-yl)ethanone
SMILESCc1c(-c2[nH]c3ccc(N4CCN(C(=O)CN5CCC6(CCOC6)C5)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C31H40N8O2/c1-20(2)27-28(23-15-39-30(32-19-33-39)22(4)21(23)3)34-24-5-6-25(35-29(24)27)37-10-12-38(13-11-37)26(40)16-36-9-7-31(17-36)8-14-41-18-31/h5-6,15,19-20,34H,7-14,16-18H2,1-4H3
InChIKeyDQGCMPWRYMGOKN-UHFFFAOYSA-N
XLogP3.77
TPSA94.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.72
LogP ≤ 53.77
H-Bond Donors ≤ 51
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-(2-oxa-7-azaspiro[4.4]nonan-7-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-(2-oxa-7-azaspiro[4.4]nonan-7-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-(2-oxa-7-azaspiro[4.4]nonan-7-yl)ethanone (CID 138725478) 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-(2-oxa-7-azaspiro[4.4]nonan-7-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-(2-oxa-7-azaspiro[4.4]nonan-7-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-(2-oxa-7-azaspiro[4.4]nonan-7-yl)ethanone is Cc1c(-c2[nH]c3ccc(N4CCN(C(=O)CN5CCC6(CCOC6)C5)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-(2-oxa-7-azaspiro[4.4]nonan-7-yl)ethanone?
The InChIKey is DQGCMPWRYMGOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8O2/c1-20(2)27-28(23-15-39-30(32-19-33-39)22(4)21(23)3)34-24-5-6-25(35-29(24)27)37-10-12-38(13-11-37)26(40)16-36-9-7-31(17-36)8-14-41-18-31/h5-6,15,19-20,34H,7-14,16-18H2,1-4H3.
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-(2-oxa-7-azaspiro[4.4]nonan-7-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-(2-oxa-7-azaspiro[4.4]nonan-7-yl)ethanone has a molecular weight of 556.72 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 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-(2-oxa-7-azaspiro[4.4]nonan-7-yl)ethanone is sourced from PubChem (CID 138725478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).