N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide

C35H41N9O6 — CID 176509698

IUPACN-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3c(OC)[nH]cc(C)c3=O)CC2)c(=O)c2nn(-c3ccnc(OC)c3)nc2n1CC(=O)NC12CC(C3CC3)(C1)C2
InChIInChI=1S/C35H41N9O6/c1-5-23-28(41-10-12-42(13-11-41)33(48)26-29(46)20(2)15-37-32(26)50-4)30(47)27-31(40-44(39-27)22-8-9-36-25(14-22)49-3)43(23)16-24(45)38-35-17-34(18-35,19-35)21-6-7-21/h8-9,14-15,21H,5-7,10-13,16-19H2,1-4H3,(H,37,46)(H,38,45)
InChIKeyVSDXXONFMNVOOL-UHFFFAOYSA-N
MW683.77 g/mol
LogP1.96
Rot. Bonds10

About N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide

N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide (PubChem CID 176509698) has the molecular formula C35H41N9O6 and a molecular weight of 683.77 g/mol. Its IUPAC name is N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide.

Molecular Properties

Compound NameN-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide
PubChem CID176509698
Molecular FormulaC35H41N9O6
Molecular Weight683.77 g/mol
Exact Mass683.32
IUPAC NameN-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3c(OC)[nH]cc(C)c3=O)CC2)c(=O)c2nn(-c3ccnc(OC)c3)nc2n1CC(=O)NC12CC(C3CC3)(C1)C2
InChIInChI=1S/C35H41N9O6/c1-5-23-28(41-10-12-42(13-11-41)33(48)26-29(46)20(2)15-37-32(26)50-4)30(47)27-31(40-44(39-27)22-8-9-36-25(14-22)49-3)43(23)16-24(45)38-35-17-34(18-35,19-35)21-6-7-21/h8-9,14-15,21H,5-7,10-13,16-19H2,1-4H3,(H,37,46)(H,38,45)
InChIKeyVSDXXONFMNVOOL-UHFFFAOYSA-N
XLogP1.96
TPSA169.57 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.77
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide with MolForge

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Related Compounds

2-[5-ethyl-6-[4-[2-methoxy-4-oxo-5-(oxolan-3-yl)-1H-pyridine-3-carbonyl]piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide
CID 176509653
N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3,3-dimethylpiperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide
CID 176804035
N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-[2-(difluoromethoxy)-4-pyridinyl]-5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide
CID 176804005
N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-2-pyridin-4-yltriazolo[4,5-b]pyridin-4-yl]acetamide
CID 176509707
N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-[5-(2-hydroxypropan-2-yl)-2-methoxypyridine-3-carbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide
CID 176803940
N-[4-(difluoromethyl)-2-fluorophenyl]-2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide
CID 176509661
2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide
CID 177160022
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-cyclopropyl-6-ethyl-7-[(2S)-4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)-2-methylpiperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
CID 172629898
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-6-[(1S,6S)-5-(pyridine-2-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]triazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide
CID 176509745
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-(3-methoxypyrazine-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 176509761
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[(1S,6S)-5-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2,3-dimethyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
CID 172629899
2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[4,5-b]pyridin-4-yl]-N-[[4-(trifluoromethyl)cuban-1-yl]methyl]acetamide
CID 177160140

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide?
The IUPAC name of N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide (CID 176509698) is N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide.
What is the SMILES notation for N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide?
The canonical SMILES for N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide is CCc1c(N2CCN(C(=O)c3c(OC)[nH]cc(C)c3=O)CC2)c(=O)c2nn(-c3ccnc(OC)c3)nc2n1CC(=O)NC12CC(C3CC3)(C1)C2.
What is the InChIKey of N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide?
The InChIKey is VSDXXONFMNVOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N9O6/c1-5-23-28(41-10-12-42(13-11-41)33(48)26-29(46)20(2)15-37-32(26)50-4)30(47)27-31(40-44(39-27)22-8-9-36-25(14-22)49-3)43(23)16-24(45)38-35-17-34(18-35,19-35)21-6-7-21/h8-9,14-15,21H,5-7,10-13,16-19H2,1-4H3,(H,37,46)(H,38,45).
What are the key properties of N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide?
N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide has a molecular weight of 683.77 g/mol, XLogP of 1.96, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide is sourced from PubChem (CID 176509698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).