2-[5-ethyl-6-[4-(3-hydroxy-5-methoxypyridine-4-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

C34H41N9O6 — CID 176509620

IUPAC2-[5-ethyl-6-[4-(3-hydroxy-5-methoxypyridine-4-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
SMILESCCc1c(N2CCN(C(=O)c3c(O)cncc3OC)CC2)c(=O)c2nn(-c3ccnc(OC)c3)nc2n1CC(=O)NC12CC(C(C)C)(C1)C2
InChIInChI=1S/C34H41N9O6/c1-6-22-29(40-9-11-41(12-10-40)32(47)27-23(44)14-35-15-24(27)48-4)30(46)28-31(39-43(38-28)21-7-8-36-26(13-21)49-5)42(22)16-25(45)37-34-17-33(18-34,19-34)20(2)3/h7-8,13-15,20,44H,6,9-12,16-19H2,1-5H3,(H,37,45)
InChIKeyTYYQTXSZXJQULP-UHFFFAOYSA-N
MW671.76 g/mol
LogP2.31
Rot. Bonds10

About 2-[5-ethyl-6-[4-(3-hydroxy-5-methoxypyridine-4-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

2-[5-ethyl-6-[4-(3-hydroxy-5-methoxypyridine-4-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 (PubChem CID 176509620) has the molecular formula C34H41N9O6 and a molecular weight of 671.76 g/mol. Its IUPAC name is 2-[5-ethyl-6-[4-(3-hydroxy-5-methoxypyridine-4-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.

Molecular Properties

Compound Name2-[5-ethyl-6-[4-(3-hydroxy-5-methoxypyridine-4-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
PubChem CID176509620
Molecular FormulaC34H41N9O6
Molecular Weight671.76 g/mol
Exact Mass671.32
IUPAC Name2-[5-ethyl-6-[4-(3-hydroxy-5-methoxypyridine-4-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
SMILESCCc1c(N2CCN(C(=O)c3c(O)cncc3OC)CC2)c(=O)c2nn(-c3ccnc(OC)c3)nc2n1CC(=O)NC12CC(C(C)C)(C1)C2
InChIInChI=1S/C34H41N9O6/c1-6-22-29(40-9-11-41(12-10-40)32(47)27-23(44)14-35-15-24(27)48-4)30(46)28-31(39-43(38-28)21-7-8-36-26(13-21)49-5)42(22)16-25(45)37-34-17-33(18-34,19-34)20(2)3/h7-8,13-15,20,44H,6,9-12,16-19H2,1-5H3,(H,37,45)
InChIKeyTYYQTXSZXJQULP-UHFFFAOYSA-N
XLogP2.31
TPSA169.83 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.76
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 2-[5-ethyl-6-[4-(3-hydroxy-5-methoxypyridine-4-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-6-[4-(3-hydroxy-5-methoxypyridine-4-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?
The IUPAC name of 2-[5-ethyl-6-[4-(3-hydroxy-5-methoxypyridine-4-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 176509620) is 2-[5-ethyl-6-[4-(3-hydroxy-5-methoxypyridine-4-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.
What is the SMILES notation for 2-[5-ethyl-6-[4-(3-hydroxy-5-methoxypyridine-4-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?
The canonical SMILES for 2-[5-ethyl-6-[4-(3-hydroxy-5-methoxypyridine-4-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 is CCc1c(N2CCN(C(=O)c3c(O)cncc3OC)CC2)c(=O)c2nn(-c3ccnc(OC)c3)nc2n1CC(=O)NC12CC(C(C)C)(C1)C2.
What is the InChIKey of 2-[5-ethyl-6-[4-(3-hydroxy-5-methoxypyridine-4-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?
The InChIKey is TYYQTXSZXJQULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N9O6/c1-6-22-29(40-9-11-41(12-10-40)32(47)27-23(44)14-35-15-24(27)48-4)30(46)28-31(39-43(38-28)21-7-8-36-26(13-21)49-5)42(22)16-25(45)37-34-17-33(18-34,19-34)20(2)3/h7-8,13-15,20,44H,6,9-12,16-19H2,1-5H3,(H,37,45).
What are the key properties of 2-[5-ethyl-6-[4-(3-hydroxy-5-methoxypyridine-4-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?
2-[5-ethyl-6-[4-(3-hydroxy-5-methoxypyridine-4-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 has a molecular weight of 671.76 g/mol, XLogP of 2.31, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-6-[4-(3-hydroxy-5-methoxypyridine-4-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 is sourced from PubChem (CID 176509620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).