N-(3-cyclopropyl-1-bicyclo[2.1.1]hexanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide

C35H42N8O6 — CID 177160259

IUPACN-(3-cyclopropyl-1-bicyclo[2.1.1]hexanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncc4c(c3O)CCO4)CC2)c(=O)c2nn(C3=CCOCC3)nc2n1CC(=O)NC12CC(C1)C(C1CC1)C2
InChIInChI=1S/C35H42N8O6/c1-2-25-30(40-8-10-41(11-9-40)34(47)29-31(45)23-7-14-49-26(23)18-36-29)32(46)28-33(39-43(38-28)22-5-12-48-13-6-22)42(25)19-27(44)37-35-15-21(16-35)24(17-35)20-3-4-20/h5,18,20-21,24,45H,2-4,6-17,19H2,1H3,(H,37,44)
InChIKeyBBEJQUVOQYEASB-UHFFFAOYSA-N
MW670.77 g/mol
LogP2.11
Rot. Bonds8

About N-(3-cyclopropyl-1-bicyclo[2.1.1]hexanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide

N-(3-cyclopropyl-1-bicyclo[2.1.1]hexanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide (PubChem CID 177160259) has the molecular formula C35H42N8O6 and a molecular weight of 670.77 g/mol. Its IUPAC name is N-(3-cyclopropyl-1-bicyclo[2.1.1]hexanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide.

Molecular Properties

Compound NameN-(3-cyclopropyl-1-bicyclo[2.1.1]hexanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide
PubChem CID177160259
Molecular FormulaC35H42N8O6
Molecular Weight670.77 g/mol
Exact Mass670.32
IUPAC NameN-(3-cyclopropyl-1-bicyclo[2.1.1]hexanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncc4c(c3O)CCO4)CC2)c(=O)c2nn(C3=CCOCC3)nc2n1CC(=O)NC12CC(C1)C(C1CC1)C2
InChIInChI=1S/C35H42N8O6/c1-2-25-30(40-8-10-41(11-9-40)34(47)29-31(45)23-7-14-49-26(23)18-36-29)32(46)28-33(39-43(38-28)22-5-12-48-13-6-22)42(25)19-27(44)37-35-15-21(16-35)24(17-35)20-3-4-20/h5,18,20-21,24,45H,2-4,6-17,19H2,1H3,(H,37,44)
InChIKeyBBEJQUVOQYEASB-UHFFFAOYSA-N
XLogP2.11
TPSA156.94 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.77
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-(3-cyclopropyl-1-bicyclo[2.1.1]hexanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide with MolForge

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Related Compounds

2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[(4R)-4-(trifluoromethyl)-2-bicyclo[3.1.1]heptanyl]acetamide
CID 177160057
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-fluoro-1-bicyclo[2.1.1]hexanyl)acetamide
CID 177160115
2-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[(3R)-3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide
CID 177160289
N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 176403568
2-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 176403794
N-(3-cyclobutyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 176803973
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-methoxy-1-bicyclo[2.1.1]hex-3-enyl)acetamide
CID 177160055
N-(4-cyclopropyl-2-bicyclo[2.1.1]hexanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 177160061
N-(3-cyano-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide
CID 177160159
N-(4-cyclobutylbut-1-en-2-yl)-2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 177160270

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclopropyl-1-bicyclo[2.1.1]hexanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide?
The IUPAC name of N-(3-cyclopropyl-1-bicyclo[2.1.1]hexanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide (CID 177160259) is N-(3-cyclopropyl-1-bicyclo[2.1.1]hexanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide.
What is the SMILES notation for N-(3-cyclopropyl-1-bicyclo[2.1.1]hexanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide?
The canonical SMILES for N-(3-cyclopropyl-1-bicyclo[2.1.1]hexanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide is CCc1c(N2CCN(C(=O)c3ncc4c(c3O)CCO4)CC2)c(=O)c2nn(C3=CCOCC3)nc2n1CC(=O)NC12CC(C1)C(C1CC1)C2.
What is the InChIKey of N-(3-cyclopropyl-1-bicyclo[2.1.1]hexanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide?
The InChIKey is BBEJQUVOQYEASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N8O6/c1-2-25-30(40-8-10-41(11-9-40)34(47)29-31(45)23-7-14-49-26(23)18-36-29)32(46)28-33(39-43(38-28)22-5-12-48-13-6-22)42(25)19-27(44)37-35-15-21(16-35)24(17-35)20-3-4-20/h5,18,20-21,24,45H,2-4,6-17,19H2,1H3,(H,37,44).
What are the key properties of N-(3-cyclopropyl-1-bicyclo[2.1.1]hexanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide?
N-(3-cyclopropyl-1-bicyclo[2.1.1]hexanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide has a molecular weight of 670.77 g/mol, XLogP of 2.11, 8 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[2.1.1]hexanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide is sourced from PubChem (CID 177160259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).