ethyl 4-[[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzoyl]amino]piperidine-1-carboxylate

C29H31N7O4 — CID 24829966

IUPACethyl 4-[[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2ccc(-c3cnc4nnc(C5(c6ccc(OC)cc6)CC5)n4n3)cc2)CC1
InChIInChI=1S/C29H31N7O4/c1-3-40-28(38)35-16-12-22(13-17-35)31-25(37)20-6-4-19(5-7-20)24-18-30-27-33-32-26(36(27)34-24)29(14-15-29)21-8-10-23(39-2)11-9-21/h4-11,18,22H,3,12-17H2,1-2H3,(H,31,37)
InChIKeyWLELWJZXUNZWQC-UHFFFAOYSA-N
MW541.61 g/mol
LogP3.63
Rot. Bonds7

About ethyl 4-[[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzoyl]amino]piperidine-1-carboxylate

ethyl 4-[[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzoyl]amino]piperidine-1-carboxylate (PubChem CID 24829966) has the molecular formula C29H31N7O4 and a molecular weight of 541.61 g/mol. Its IUPAC name is ethyl 4-[[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzoyl]amino]piperidine-1-carboxylate
PubChem CID24829966
Molecular FormulaC29H31N7O4
Molecular Weight541.61 g/mol
Exact Mass541.24
IUPAC Nameethyl 4-[[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2ccc(-c3cnc4nnc(C5(c6ccc(OC)cc6)CC5)n4n3)cc2)CC1
InChIInChI=1S/C29H31N7O4/c1-3-40-28(38)35-16-12-22(13-17-35)31-25(37)20-6-4-19(5-7-20)24-18-30-27-33-32-26(36(27)34-24)29(14-15-29)21-8-10-23(39-2)11-9-21/h4-11,18,22H,3,12-17H2,1-2H3,(H,31,37)
InChIKeyWLELWJZXUNZWQC-UHFFFAOYSA-N
XLogP3.63
TPSA123.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.61
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzoyl]amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzoyl]amino]cyclopropane-1-carboxylate
CID 24829968
1-[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]ethenol
CID 89294199
6-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine
CID 24830775
ethyl 4-[(4-ethoxybenzoyl)amino]piperidine-1-carboxylate
CID 31542192
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
ethyl 4-[(6-methoxypyridine-3-carbonyl)amino]piperidine-1-carboxylate
CID 31844781
ethyl 4-[2-[(4-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate
CID 25010865
ethyl 4-[(4-pyridin-3-yloxybenzoyl)amino]piperidine-1-carboxylate
CID 47990681
ethyl 4-[[N-[2-[(4-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328859
ethyl 4-[[5-[(4-methoxybenzoyl)amino]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 113014186
ethyl 4-[[2-[2-(4-methoxyphenoxy)ethylamino]-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108531181
ethyl 4-[(3S)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate
CID 46873778

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzoyl]amino]piperidine-1-carboxylate (CID 24829966) is ethyl 4-[[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2ccc(-c3cnc4nnc(C5(c6ccc(OC)cc6)CC5)n4n3)cc2)CC1.
What is the InChIKey of ethyl 4-[[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzoyl]amino]piperidine-1-carboxylate?
The InChIKey is WLELWJZXUNZWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O4/c1-3-40-28(38)35-16-12-22(13-17-35)31-25(37)20-6-4-19(5-7-20)24-18-30-27-33-32-26(36(27)34-24)29(14-15-29)21-8-10-23(39-2)11-9-21/h4-11,18,22H,3,12-17H2,1-2H3,(H,31,37).
What are the key properties of ethyl 4-[[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 541.61 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 24829966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).