tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]methyl]carbamate

C28H28N4O4 — CID 68804287

IUPACtert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]methyl]carbamate
SMILESCc1ncc(OCc2cccc(C#N)c2)c(CO)c1CN(C(=O)OC(C)(C)C)c1ccc(C#N)cc1
InChIInChI=1S/C28H28N4O4/c1-19-24(16-32(27(34)36-28(2,3)4)23-10-8-20(13-29)9-11-23)25(17-33)26(15-31-19)35-18-22-7-5-6-21(12-22)14-30/h5-12,15,33H,16-18H2,1-4H3
InChIKeyBLXORPKQKZIBDF-UHFFFAOYSA-N
MW484.56 g/mol
LogP5.15
Rot. Bonds7

About tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]methyl]carbamate

tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]methyl]carbamate (PubChem CID 68804287) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]methyl]carbamate
PubChem CID68804287
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Nametert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]methyl]carbamate
SMILESCc1ncc(OCc2cccc(C#N)c2)c(CO)c1CN(C(=O)OC(C)(C)C)c1ccc(C#N)cc1
InChIInChI=1S/C28H28N4O4/c1-19-24(16-32(27(34)36-28(2,3)4)23-10-8-20(13-29)9-11-23)25(17-33)26(15-31-19)35-18-22-7-5-6-21(12-22)14-30/h5-12,15,33H,16-18H2,1-4H3
InChIKeyBLXORPKQKZIBDF-UHFFFAOYSA-N
XLogP5.15
TPSA119.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(2-fluoroethyl)-6-methyl-3-pyridinyl]methyl]carbamate
CID 68800103
tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-6-(fluoromethyl)-4-methyl-3-pyridinyl]methyl]carbamate
CID 58636872
tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4,6-bis(fluoromethyl)-3-pyridinyl]methyl]carbamate
CID 58636728
tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(fluoromethyl)-6-(phosphanylmethyl)-3-pyridinyl]methyl]carbamate;ethane
CID 143226450
tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(1-fluoroethyl)-6-(fluoromethyl)-3-pyridinyl]methyl]carbamate
CID 58636860
tert-butyl N-(4-cyanophenyl)-N-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-1-oxidopyridin-1-ium-3-yl]methyl]carbamate;tert-butyl N-(4-cyanophenyl)-N-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-3-pyridinyl]methyl]carbamate
CID 160537474
2-[3-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid
CID 22135068
tert-butyl N-(7-cyano-1-ethyl-4-phenylmethoxynaphthalen-2-yl)-N-prop-2-enylcarbamate
CID 142046446
3-(aminomethyl)benzonitrile;tert-butyl N-[(3-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 160928927
tert-butyl N-[(3-methylphenyl)methyl]-N-phenylcarbamate
CID 143695884
3-[[4-ethyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile
CID 58636772
CID 89021264
CID 89021264

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]methyl]carbamate (CID 68804287) is tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]methyl]carbamate is Cc1ncc(OCc2cccc(C#N)c2)c(CO)c1CN(C(=O)OC(C)(C)C)c1ccc(C#N)cc1.
What is the InChIKey of tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]methyl]carbamate?
The InChIKey is BLXORPKQKZIBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-19-24(16-32(27(34)36-28(2,3)4)23-10-8-20(13-29)9-11-23)25(17-33)26(15-31-19)35-18-22-7-5-6-21(12-22)14-30/h5-12,15,33H,16-18H2,1-4H3.
What are the key properties of tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]methyl]carbamate?
tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]methyl]carbamate has a molecular weight of 484.56 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 68804287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).