1-[(1S,5R)-8-[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]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[ethyl(methyl)amino]ethanone

C29H38N8O — CID 138686339

IUPAC1-[(1S,5R)-8-[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]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[ethyl(methyl)amino]ethanone
SMILESCCN(C)CC(=O)N1C[C@H]2CC[C@@H](C1)N2c1ccc2[nH]c(-c3cn4ncnc4c(C)c3C)c(C(C)C)c2n1
InChIInChI=1S/C29H38N8O/c1-7-34(6)15-25(38)35-12-20-8-9-21(13-35)37(20)24-11-10-23-28(33-24)26(17(2)3)27(32-23)22-14-36-29(30-16-31-36)19(5)18(22)4/h10-11,14,16-17,20-21,32H,7-9,12-13,15H2,1-6H3/t20-,21+
InChIKeyPKXIPVRHLPKMMH-OYRHEFFESA-N
MW514.68 g/mol
LogP4.14
Rot. Bonds6

About 1-[(1S,5R)-8-[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]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[ethyl(methyl)amino]ethanone

1-[(1S,5R)-8-[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]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[ethyl(methyl)amino]ethanone (PubChem CID 138686339) has the molecular formula C29H38N8O and a molecular weight of 514.68 g/mol. Its IUPAC name is 1-[(1S,5R)-8-[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]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[ethyl(methyl)amino]ethanone.

Molecular Properties

Compound Name1-[(1S,5R)-8-[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]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[ethyl(methyl)amino]ethanone
PubChem CID138686339
Molecular FormulaC29H38N8O
Molecular Weight514.68 g/mol
Exact Mass514.32
IUPAC Name1-[(1S,5R)-8-[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]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[ethyl(methyl)amino]ethanone
SMILESCCN(C)CC(=O)N1C[C@H]2CC[C@@H](C1)N2c1ccc2[nH]c(-c3cn4ncnc4c(C)c3C)c(C(C)C)c2n1
InChIInChI=1S/C29H38N8O/c1-7-34(6)15-25(38)35-12-20-8-9-21(13-35)37(20)24-11-10-23-28(33-24)26(17(2)3)27(32-23)22-14-36-29(30-16-31-36)19(5)18(22)4/h10-11,14,16-17,20-21,32H,7-9,12-13,15H2,1-6H3/t20-,21+
InChIKeyPKXIPVRHLPKMMH-OYRHEFFESA-N
XLogP4.14
TPSA85.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.68
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(1S,5R)-8-[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]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[ethyl(methyl)amino]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-8-[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]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[ethyl(methyl)amino]ethanone?
The IUPAC name of 1-[(1S,5R)-8-[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]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[ethyl(methyl)amino]ethanone (CID 138686339) is 1-[(1S,5R)-8-[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]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[ethyl(methyl)amino]ethanone.
What is the SMILES notation for 1-[(1S,5R)-8-[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]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[ethyl(methyl)amino]ethanone?
The canonical SMILES for 1-[(1S,5R)-8-[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]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[ethyl(methyl)amino]ethanone is CCN(C)CC(=O)N1C[C@H]2CC[C@@H](C1)N2c1ccc2[nH]c(-c3cn4ncnc4c(C)c3C)c(C(C)C)c2n1.
What is the InChIKey of 1-[(1S,5R)-8-[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]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[ethyl(methyl)amino]ethanone?
The InChIKey is PKXIPVRHLPKMMH-OYRHEFFESA-N. The full InChI is InChI=1S/C29H38N8O/c1-7-34(6)15-25(38)35-12-20-8-9-21(13-35)37(20)24-11-10-23-28(33-24)26(17(2)3)27(32-23)22-14-36-29(30-16-31-36)19(5)18(22)4/h10-11,14,16-17,20-21,32H,7-9,12-13,15H2,1-6H3/t20-,21+.
What are the key properties of 1-[(1S,5R)-8-[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]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[ethyl(methyl)amino]ethanone?
1-[(1S,5R)-8-[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]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[ethyl(methyl)amino]ethanone has a molecular weight of 514.68 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-8-[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]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[ethyl(methyl)amino]ethanone is sourced from PubChem (CID 138686339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).