2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[(1S,6S)-5-(2,4-dimethoxypyridine-3-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide

C36H46N8O6 — CID 176509752

IUPAC2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[(1S,6S)-5-(2,4-dimethoxypyridine-3-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide
SMILESCCc1c(N2CCN(C(=O)c3c(OC)ccnc3OC)[C@H]3CC[C@@H]32)c(=O)c2nn(C3=CCOCC3)nc2n1CC(=O)NC12CC(C(C)C)(C1)C2
InChIInChI=1S/C36H46N8O6/c1-6-23-30(41-13-14-42(25-8-7-24(25)41)34(47)28-26(48-4)9-12-37-33(28)49-5)31(46)29-32(40-44(39-29)22-10-15-50-16-11-22)43(23)17-27(45)38-36-18-35(19-36,20-36)21(2)3/h9-10,12,21,24-25H,6-8,11,13-20H2,1-5H3,(H,38,45)/t24-,25-,35?,36?/m0/s1
InChIKeySCWMZQUOABVLEG-AKYRNLODSA-N
MW686.81 g/mol
LogP3.02
Rot. Bonds10

About 2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[(1S,6S)-5-(2,4-dimethoxypyridine-3-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide

2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[(1S,6S)-5-(2,4-dimethoxypyridine-3-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide (PubChem CID 176509752) has the molecular formula C36H46N8O6 and a molecular weight of 686.81 g/mol. Its IUPAC name is 2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[(1S,6S)-5-(2,4-dimethoxypyridine-3-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide.

Molecular Properties

Compound Name2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[(1S,6S)-5-(2,4-dimethoxypyridine-3-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide
PubChem CID176509752
Molecular FormulaC36H46N8O6
Molecular Weight686.81 g/mol
Exact Mass686.35
IUPAC Name2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[(1S,6S)-5-(2,4-dimethoxypyridine-3-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide
SMILESCCc1c(N2CCN(C(=O)c3c(OC)ccnc3OC)[C@H]3CC[C@@H]32)c(=O)c2nn(C3=CCOCC3)nc2n1CC(=O)NC12CC(C(C)C)(C1)C2
InChIInChI=1S/C36H46N8O6/c1-6-23-30(41-13-14-42(25-8-7-24(25)41)34(47)28-26(48-4)9-12-37-33(28)49-5)31(46)29-32(40-44(39-29)22-10-15-50-16-11-22)43(23)17-27(45)38-36-18-35(19-36,20-36)21(2)3/h9-10,12,21,24-25H,6-8,11,13-20H2,1-5H3,(H,38,45)/t24-,25-,35?,36?/m0/s1
InChIKeySCWMZQUOABVLEG-AKYRNLODSA-N
XLogP3.02
TPSA145.94 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.81
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[(1S,6S)-5-(2,4-dimethoxypyridine-3-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[(1S,6S)-5-(2,4-dimethoxypyridine-3-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide?
The IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[(1S,6S)-5-(2,4-dimethoxypyridine-3-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide (CID 176509752) is 2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[(1S,6S)-5-(2,4-dimethoxypyridine-3-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide.
What is the SMILES notation for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[(1S,6S)-5-(2,4-dimethoxypyridine-3-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide?
The canonical SMILES for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[(1S,6S)-5-(2,4-dimethoxypyridine-3-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide is CCc1c(N2CCN(C(=O)c3c(OC)ccnc3OC)[C@H]3CC[C@@H]32)c(=O)c2nn(C3=CCOCC3)nc2n1CC(=O)NC12CC(C(C)C)(C1)C2.
What is the InChIKey of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[(1S,6S)-5-(2,4-dimethoxypyridine-3-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide?
The InChIKey is SCWMZQUOABVLEG-AKYRNLODSA-N. The full InChI is InChI=1S/C36H46N8O6/c1-6-23-30(41-13-14-42(25-8-7-24(25)41)34(47)28-26(48-4)9-12-37-33(28)49-5)31(46)29-32(40-44(39-29)22-10-15-50-16-11-22)43(23)17-27(45)38-36-18-35(19-36,20-36)21(2)3/h9-10,12,21,24-25H,6-8,11,13-20H2,1-5H3,(H,38,45)/t24-,25-,35?,36?/m0/s1.
What are the key properties of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[(1S,6S)-5-(2,4-dimethoxypyridine-3-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide?
2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[(1S,6S)-5-(2,4-dimethoxypyridine-3-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide has a molecular weight of 686.81 g/mol, XLogP of 3.02, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[(1S,6S)-5-(2,4-dimethoxypyridine-3-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide is sourced from PubChem (CID 176509752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).