benzyl 4-hydroxy-4-[[7-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]-4-oxoimidazo[2,1-f][1,2,4]triazin-3-yl]methyl]piperidine-1-carboxylate

C34H40N6O6 — CID 155195706

IUPACbenzyl 4-hydroxy-4-[[7-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]-4-oxoimidazo[2,1-f][1,2,4]triazin-3-yl]methyl]piperidine-1-carboxylate
SMILESCN(C(=O)OC(C)(C)C)C1CCc2cc(-c3cnc4c(=O)n(CC5(O)CCN(C(=O)OCc6ccccc6)CC5)cnn34)ccc21
InChIInChI=1S/C34H40N6O6/c1-33(2,3)46-31(42)37(4)27-13-11-24-18-25(10-12-26(24)27)28-19-35-29-30(41)39(22-36-40(28)29)21-34(44)14-16-38(17-15-34)32(43)45-20-23-8-6-5-7-9-23/h5-10,12,18-19,22,27,44H,11,13-17,20-21H2,1-4H3
InChIKeyZLTKHBHPKVCVRR-UHFFFAOYSA-N
MW628.73 g/mol
LogP4.58
Rot. Bonds6

About benzyl 4-hydroxy-4-[[7-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]-4-oxoimidazo[2,1-f][1,2,4]triazin-3-yl]methyl]piperidine-1-carboxylate

benzyl 4-hydroxy-4-[[7-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]-4-oxoimidazo[2,1-f][1,2,4]triazin-3-yl]methyl]piperidine-1-carboxylate (PubChem CID 155195706) has the molecular formula C34H40N6O6 and a molecular weight of 628.73 g/mol. Its IUPAC name is benzyl 4-hydroxy-4-[[7-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]-4-oxoimidazo[2,1-f][1,2,4]triazin-3-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-hydroxy-4-[[7-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]-4-oxoimidazo[2,1-f][1,2,4]triazin-3-yl]methyl]piperidine-1-carboxylate
PubChem CID155195706
Molecular FormulaC34H40N6O6
Molecular Weight628.73 g/mol
Exact Mass628.30
IUPAC Namebenzyl 4-hydroxy-4-[[7-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]-4-oxoimidazo[2,1-f][1,2,4]triazin-3-yl]methyl]piperidine-1-carboxylate
SMILESCN(C(=O)OC(C)(C)C)C1CCc2cc(-c3cnc4c(=O)n(CC5(O)CCN(C(=O)OCc6ccccc6)CC5)cnn34)ccc21
InChIInChI=1S/C34H40N6O6/c1-33(2,3)46-31(42)37(4)27-13-11-24-18-25(10-12-26(24)27)28-19-35-29-30(41)39(22-36-40(28)29)21-34(44)14-16-38(17-15-34)32(43)45-20-23-8-6-5-7-9-23/h5-10,12,18-19,22,27,44H,11,13-17,20-21H2,1-4H3
InChIKeyZLTKHBHPKVCVRR-UHFFFAOYSA-N
XLogP4.58
TPSA131.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.73
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze benzyl 4-hydroxy-4-[[7-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]-4-oxoimidazo[2,1-f][1,2,4]triazin-3-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[5-[3-[[1-[3-(3-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate
CID 155205661
7-(2-hydroxy-2,3-dihydro-1H-inden-5-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one
CID 155206101
3-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]imidazo[2,1-f][1,2,4]triazin-4-one
CID 155205948
7-(2-amino-2,3-dihydro-1H-inden-5-yl)-3-[[4-hydroxy-1-[1-[5-(6-methyl-3-pyridinyl)pyridine-3-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one
CID 155205978
tert-butyl 4-[(4-hydroxy-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 172592582
benzyl 4-hydroxy-4-[[8-methyl-9-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6-oxopurin-1-yl]methyl]piperidine-1-carboxylate
CID 139414953
benzyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 58940619
benzyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 46835598
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(1H-indazol-6-yl)imidazo[2,1-f][1,2,4]triazin-4-one
CID 155205935
benzyl 4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]piperidine-1-carboxylate
CID 177301155
tert-butyl N-[5-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-oxo-[1,2]thiazolo[4,3-d]pyrimidin-3-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate
CID 175150269
benzyl (3R,4R)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 164791293

Frequently Asked Questions

What is the IUPAC name of benzyl 4-hydroxy-4-[[7-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]-4-oxoimidazo[2,1-f][1,2,4]triazin-3-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-hydroxy-4-[[7-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]-4-oxoimidazo[2,1-f][1,2,4]triazin-3-yl]methyl]piperidine-1-carboxylate (CID 155195706) is benzyl 4-hydroxy-4-[[7-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]-4-oxoimidazo[2,1-f][1,2,4]triazin-3-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-hydroxy-4-[[7-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]-4-oxoimidazo[2,1-f][1,2,4]triazin-3-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-hydroxy-4-[[7-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]-4-oxoimidazo[2,1-f][1,2,4]triazin-3-yl]methyl]piperidine-1-carboxylate is CN(C(=O)OC(C)(C)C)C1CCc2cc(-c3cnc4c(=O)n(CC5(O)CCN(C(=O)OCc6ccccc6)CC5)cnn34)ccc21.
What is the InChIKey of benzyl 4-hydroxy-4-[[7-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]-4-oxoimidazo[2,1-f][1,2,4]triazin-3-yl]methyl]piperidine-1-carboxylate?
The InChIKey is ZLTKHBHPKVCVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O6/c1-33(2,3)46-31(42)37(4)27-13-11-24-18-25(10-12-26(24)27)28-19-35-29-30(41)39(22-36-40(28)29)21-34(44)14-16-38(17-15-34)32(43)45-20-23-8-6-5-7-9-23/h5-10,12,18-19,22,27,44H,11,13-17,20-21H2,1-4H3.
What are the key properties of benzyl 4-hydroxy-4-[[7-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]-4-oxoimidazo[2,1-f][1,2,4]triazin-3-yl]methyl]piperidine-1-carboxylate?
benzyl 4-hydroxy-4-[[7-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]-4-oxoimidazo[2,1-f][1,2,4]triazin-3-yl]methyl]piperidine-1-carboxylate has a molecular weight of 628.73 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-hydroxy-4-[[7-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]-4-oxoimidazo[2,1-f][1,2,4]triazin-3-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 155195706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).