tert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(2H-tetrazol-5-ylmethyl)-3-pyridinyl]methyl]carbamate

C25H34N6O2 — CID 86610841

IUPACtert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(2H-tetrazol-5-ylmethyl)-3-pyridinyl]methyl]carbamate
SMILESCc1ccc(-c2c(Cc3nn[nH]n3)c(C)nc(CC(C)C)c2CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H34N6O2/c1-15(2)12-21-20(14-26-24(32)33-25(5,6)7)23(18-10-8-16(3)9-11-18)19(17(4)27-21)13-22-28-30-31-29-22/h8-11,15H,12-14H2,1-7H3,(H,26,32)(H,28,29,30,31)
InChIKeyROIIIKSQJCQLIG-UHFFFAOYSA-N
MW450.59 g/mol
LogP4.69
Rot. Bonds7

About tert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(2H-tetrazol-5-ylmethyl)-3-pyridinyl]methyl]carbamate

tert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(2H-tetrazol-5-ylmethyl)-3-pyridinyl]methyl]carbamate (PubChem CID 86610841) has the molecular formula C25H34N6O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is tert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(2H-tetrazol-5-ylmethyl)-3-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(2H-tetrazol-5-ylmethyl)-3-pyridinyl]methyl]carbamate
PubChem CID86610841
Molecular FormulaC25H34N6O2
Molecular Weight450.59 g/mol
Exact Mass450.27
IUPAC Nametert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(2H-tetrazol-5-ylmethyl)-3-pyridinyl]methyl]carbamate
SMILESCc1ccc(-c2c(Cc3nn[nH]n3)c(C)nc(CC(C)C)c2CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H34N6O2/c1-15(2)12-21-20(14-26-24(32)33-25(5,6)7)23(18-10-8-16(3)9-11-18)19(17(4)27-21)13-22-28-30-31-29-22/h8-11,15H,12-14H2,1-7H3,(H,26,32)(H,28,29,30,31)
InChIKeyROIIIKSQJCQLIG-UHFFFAOYSA-N
XLogP4.69
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(2H-tetrazol-5-ylmethyl)-3-pyridinyl]methyl]carbamate with MolForge

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Related Compounds

[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl] acetate
CID 69367709
tert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(1-oxobutan-2-yl)-3-pyridinyl]methyl]carbamate
CID 87886340
methyl 2-[2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]ethyl]benzoate
CID 69444826
methyl 4-(4-fluorophenyl)-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate
CID 69445380
methyl 2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoate
CID 69448811
2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetic acid
CID 174512567
methyl 2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate
CID 174497530
2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methylidene]butanoic acid
CID 69447294
tert-butyl N-[[6-carbamoyl-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate
CID 91174540
tert-butyl N-[[5-(cyanomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-6-propyl-3-pyridinyl]methyl]carbamate
CID 90764100
2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid
CID 69448011
4-methoxy-2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoic acid
CID 69446450

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(2H-tetrazol-5-ylmethyl)-3-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(2H-tetrazol-5-ylmethyl)-3-pyridinyl]methyl]carbamate (CID 86610841) is tert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(2H-tetrazol-5-ylmethyl)-3-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(2H-tetrazol-5-ylmethyl)-3-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(2H-tetrazol-5-ylmethyl)-3-pyridinyl]methyl]carbamate is Cc1ccc(-c2c(Cc3nn[nH]n3)c(C)nc(CC(C)C)c2CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(2H-tetrazol-5-ylmethyl)-3-pyridinyl]methyl]carbamate?
The InChIKey is ROIIIKSQJCQLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O2/c1-15(2)12-21-20(14-26-24(32)33-25(5,6)7)23(18-10-8-16(3)9-11-18)19(17(4)27-21)13-22-28-30-31-29-22/h8-11,15H,12-14H2,1-7H3,(H,26,32)(H,28,29,30,31).
What are the key properties of tert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(2H-tetrazol-5-ylmethyl)-3-pyridinyl]methyl]carbamate?
tert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(2H-tetrazol-5-ylmethyl)-3-pyridinyl]methyl]carbamate has a molecular weight of 450.59 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(2H-tetrazol-5-ylmethyl)-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 86610841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).