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

C35H44N8O5 — CID 176509764

IUPAC2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-(3-methoxypyridine-2-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncccc3OC)[C@H]3CC[C@@H]32)c(=O)c2nn(C3=CCOCC3)nc2n1CC(=O)NC12CC(C(C)C)(C1)C2
InChIInChI=1S/C35H44N8O5/c1-5-23-30(40-13-14-41(25-9-8-24(25)40)33(46)28-26(47-4)7-6-12-36-28)31(45)29-32(39-43(38-29)22-10-15-48-16-11-22)42(23)17-27(44)37-35-18-34(19-35,20-35)21(2)3/h6-7,10,12,21,24-25H,5,8-9,11,13-20H2,1-4H3,(H,37,44)/t24-,25-,34?,35?/m0/s1
InChIKeyVVFXYNDCOXWGKQ-GULDMBDQSA-N
MW656.79 g/mol
LogP3.01
Rot. Bonds9

About 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-(3-methoxypyridine-2-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-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)-5-ethyl-6-[(1S,6S)-5-(3-methoxypyridine-2-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide (PubChem CID 176509764) has the molecular formula C35H44N8O5 and a molecular weight of 656.79 g/mol. Its IUPAC name is 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-(3-methoxypyridine-2-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-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)-5-ethyl-6-[(1S,6S)-5-(3-methoxypyridine-2-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide
PubChem CID176509764
Molecular FormulaC35H44N8O5
Molecular Weight656.79 g/mol
Exact Mass656.34
IUPAC Name2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-(3-methoxypyridine-2-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncccc3OC)[C@H]3CC[C@@H]32)c(=O)c2nn(C3=CCOCC3)nc2n1CC(=O)NC12CC(C(C)C)(C1)C2
InChIInChI=1S/C35H44N8O5/c1-5-23-30(40-13-14-41(25-9-8-24(25)40)33(46)28-26(47-4)7-6-12-36-28)31(45)29-32(39-43(38-29)22-10-15-48-16-11-22)42(23)17-27(44)37-35-18-34(19-35,20-35)21(2)3/h6-7,10,12,21,24-25H,5,8-9,11,13-20H2,1-4H3,(H,37,44)/t24-,25-,34?,35?/m0/s1
InChIKeyVVFXYNDCOXWGKQ-GULDMBDQSA-N
XLogP3.01
TPSA136.71 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.79
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-(3-methoxypyridine-2-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-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)-5-ethyl-6-[(1S,6S)-5-(3-methoxypyridine-2-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-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)-5-ethyl-6-[(1S,6S)-5-(3-methoxypyridine-2-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide (CID 176509764) is 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-(3-methoxypyridine-2-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-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)-5-ethyl-6-[(1S,6S)-5-(3-methoxypyridine-2-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-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)-5-ethyl-6-[(1S,6S)-5-(3-methoxypyridine-2-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-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)c3ncccc3OC)[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)-5-ethyl-6-[(1S,6S)-5-(3-methoxypyridine-2-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide?
The InChIKey is VVFXYNDCOXWGKQ-GULDMBDQSA-N. The full InChI is InChI=1S/C35H44N8O5/c1-5-23-30(40-13-14-41(25-9-8-24(25)40)33(46)28-26(47-4)7-6-12-36-28)31(45)29-32(39-43(38-29)22-10-15-48-16-11-22)42(23)17-27(44)37-35-18-34(19-35,20-35)21(2)3/h6-7,10,12,21,24-25H,5,8-9,11,13-20H2,1-4H3,(H,37,44)/t24-,25-,34?,35?/m0/s1.
What are the key properties of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-(3-methoxypyridine-2-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-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)-5-ethyl-6-[(1S,6S)-5-(3-methoxypyridine-2-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-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 656.79 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-(3-methoxypyridine-2-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-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 176509764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).