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-pyrrolidin-1-ylethanone

C30H38N8O — CID 138686585

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-pyrrolidin-1-ylethanone
SMILESCc1c(-c2[nH]c3ccc(N4[C@@H]5CC[C@H]4CN(C(=O)CN4CCCC4)C5)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C30H38N8O/c1-18(2)27-28(23-15-37-30(31-17-32-37)20(4)19(23)3)33-24-9-10-25(34-29(24)27)38-21-7-8-22(38)14-36(13-21)26(39)16-35-11-5-6-12-35/h9-10,15,17-18,21-22,33H,5-8,11-14,16H2,1-4H3/t21-,22+
InChIKeyZXHHIRCGIMPDPW-SZPZYZBQSA-N
MW526.69 g/mol
LogP4.29
Rot. Bonds5

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-pyrrolidin-1-ylethanone

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-pyrrolidin-1-ylethanone (PubChem CID 138686585) has the molecular formula C30H38N8O and a molecular weight of 526.69 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-pyrrolidin-1-ylethanone.

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-pyrrolidin-1-ylethanone
PubChem CID138686585
Molecular FormulaC30H38N8O
Molecular Weight526.69 g/mol
Exact Mass526.32
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-pyrrolidin-1-ylethanone
SMILESCc1c(-c2[nH]c3ccc(N4[C@@H]5CC[C@H]4CN(C(=O)CN4CCCC4)C5)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C30H38N8O/c1-18(2)27-28(23-15-37-30(31-17-32-37)20(4)19(23)3)33-24-9-10-25(34-29(24)27)38-21-7-8-22(38)14-36(13-21)26(39)16-35-11-5-6-12-35/h9-10,15,17-18,21-22,33H,5-8,11-14,16H2,1-4H3/t21-,22+
InChIKeyZXHHIRCGIMPDPW-SZPZYZBQSA-N
XLogP4.29
TPSA85.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.69
LogP ≤ 54.29
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-pyrrolidin-1-ylethanone 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-pyrrolidin-1-ylethanone?
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-pyrrolidin-1-ylethanone (CID 138686585) 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-pyrrolidin-1-ylethanone.
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-pyrrolidin-1-ylethanone?
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-pyrrolidin-1-ylethanone is Cc1c(-c2[nH]c3ccc(N4[C@@H]5CC[C@H]4CN(C(=O)CN4CCCC4)C5)nc3c2C(C)C)cn2ncnc2c1C.
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-pyrrolidin-1-ylethanone?
The InChIKey is ZXHHIRCGIMPDPW-SZPZYZBQSA-N. The full InChI is InChI=1S/C30H38N8O/c1-18(2)27-28(23-15-37-30(31-17-32-37)20(4)19(23)3)33-24-9-10-25(34-29(24)27)38-21-7-8-22(38)14-36(13-21)26(39)16-35-11-5-6-12-35/h9-10,15,17-18,21-22,33H,5-8,11-14,16H2,1-4H3/t21-,22+.
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-pyrrolidin-1-ylethanone?
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-pyrrolidin-1-ylethanone has a molecular weight of 526.69 g/mol, XLogP of 4.29, 5 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-pyrrolidin-1-ylethanone is sourced from PubChem (CID 138686585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).