tert-butyl N-[[5-(cyanomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-6-propyl-3-pyridinyl]methyl]carbamate

C27H37N3O2 — CID 90764100

IUPACtert-butyl N-[[5-(cyanomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-6-propyl-3-pyridinyl]methyl]carbamate
SMILESCCCc1nc(CC(C)C)c(CNC(=O)OC(C)(C)C)c(-c2ccc(C)cc2)c1CC#N
InChIInChI=1S/C27H37N3O2/c1-8-9-23-21(14-15-28)25(20-12-10-19(4)11-13-20)22(24(30-23)16-18(2)3)17-29-26(31)32-27(5,6)7/h10-13,18H,8-9,14,16-17H2,1-7H3,(H,29,31)
InChIKeyQFVNZSOEEUGMMF-UHFFFAOYSA-N
MW435.61 g/mol
LogP6.30
Rot. Bonds8

About tert-butyl N-[[5-(cyanomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-6-propyl-3-pyridinyl]methyl]carbamate

tert-butyl N-[[5-(cyanomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-6-propyl-3-pyridinyl]methyl]carbamate (PubChem CID 90764100) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is tert-butyl N-[[5-(cyanomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-6-propyl-3-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(cyanomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-6-propyl-3-pyridinyl]methyl]carbamate
PubChem CID90764100
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC Nametert-butyl N-[[5-(cyanomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-6-propyl-3-pyridinyl]methyl]carbamate
SMILESCCCc1nc(CC(C)C)c(CNC(=O)OC(C)(C)C)c(-c2ccc(C)cc2)c1CC#N
InChIInChI=1S/C27H37N3O2/c1-8-9-23-21(14-15-28)25(20-12-10-19(4)11-13-20)22(24(30-23)16-18(2)3)17-29-26(31)32-27(5,6)7/h10-13,18H,8-9,14,16-17H2,1-7H3,(H,29,31)
InChIKeyQFVNZSOEEUGMMF-UHFFFAOYSA-N
XLogP6.30
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[5-(cyanomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-6-propyl-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
2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-propylpyridine-3-carboxylic acid
CID 69449287
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
tert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(2H-tetrazol-5-ylmethyl)-3-pyridinyl]methyl]carbamate
CID 86610841
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 2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]amino]acetate
CID 68830308
(E)-3-[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]prop-2-enoic acid
CID 68828211
methyl 2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoate
CID 69448811
methyl 4-(4-fluorophenyl)-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate
CID 69445380
2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetic acid
CID 174512567

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(cyanomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-6-propyl-3-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-(cyanomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-6-propyl-3-pyridinyl]methyl]carbamate (CID 90764100) is tert-butyl N-[[5-(cyanomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-6-propyl-3-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-(cyanomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-6-propyl-3-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-(cyanomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-6-propyl-3-pyridinyl]methyl]carbamate is CCCc1nc(CC(C)C)c(CNC(=O)OC(C)(C)C)c(-c2ccc(C)cc2)c1CC#N.
What is the InChIKey of tert-butyl N-[[5-(cyanomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-6-propyl-3-pyridinyl]methyl]carbamate?
The InChIKey is QFVNZSOEEUGMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-8-9-23-21(14-15-28)25(20-12-10-19(4)11-13-20)22(24(30-23)16-18(2)3)17-29-26(31)32-27(5,6)7/h10-13,18H,8-9,14,16-17H2,1-7H3,(H,29,31).
What are the key properties of tert-butyl N-[[5-(cyanomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-6-propyl-3-pyridinyl]methyl]carbamate?
tert-butyl N-[[5-(cyanomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-6-propyl-3-pyridinyl]methyl]carbamate has a molecular weight of 435.61 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(cyanomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-6-propyl-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 90764100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).