tert-butyl N-[1-[5-[4-cyano-2-(2-methylbut-3-enoylamino)phenyl]-3-pyridinyl]but-3-enyl]carbamate

C26H30N4O3 — CID 123653509

IUPACtert-butyl N-[1-[5-[4-cyano-2-(2-methylbut-3-enoylamino)phenyl]-3-pyridinyl]but-3-enyl]carbamate
SMILESC=CCC(NC(=O)OC(C)(C)C)c1cncc(-c2ccc(C#N)cc2NC(=O)C(C)C=C)c1
InChIInChI=1S/C26H30N4O3/c1-7-9-22(30-25(32)33-26(4,5)6)20-13-19(15-28-16-20)21-11-10-18(14-27)12-23(21)29-24(31)17(3)8-2/h7-8,10-13,15-17,22H,1-2,9H2,3-6H3,(H,29,31)(H,30,32)
InChIKeyIMFAVTDSEXVWNJ-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.52
Rot. Bonds8

About tert-butyl N-[1-[5-[4-cyano-2-(2-methylbut-3-enoylamino)phenyl]-3-pyridinyl]but-3-enyl]carbamate

tert-butyl N-[1-[5-[4-cyano-2-(2-methylbut-3-enoylamino)phenyl]-3-pyridinyl]but-3-enyl]carbamate (PubChem CID 123653509) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[4-cyano-2-(2-methylbut-3-enoylamino)phenyl]-3-pyridinyl]but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-[4-cyano-2-(2-methylbut-3-enoylamino)phenyl]-3-pyridinyl]but-3-enyl]carbamate
PubChem CID123653509
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Nametert-butyl N-[1-[5-[4-cyano-2-(2-methylbut-3-enoylamino)phenyl]-3-pyridinyl]but-3-enyl]carbamate
SMILESC=CCC(NC(=O)OC(C)(C)C)c1cncc(-c2ccc(C#N)cc2NC(=O)C(C)C=C)c1
InChIInChI=1S/C26H30N4O3/c1-7-9-22(30-25(32)33-26(4,5)6)20-13-19(15-28-16-20)21-11-10-18(14-27)12-23(21)29-24(31)17(3)8-2/h7-8,10-13,15-17,22H,1-2,9H2,3-6H3,(H,29,31)(H,30,32)
InChIKeyIMFAVTDSEXVWNJ-UHFFFAOYSA-N
XLogP5.52
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[5-[4-cyano-2-(2-methylbut-3-enoylamino)phenyl]-3-pyridinyl]but-3-enyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(1S)-1-[5-(2-amino-4-cyanophenyl)-3-pyridinyl]but-3-enyl]carbamate
CID 118280006
[3-(2-methylbut-3-enoylamino)-4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-6-oxo-1H-pyridin-4-yl]phenyl]carbamic acid
CID 90313168
tert-butyl N-[(1S)-1-[4-[1-(difluoromethyl)-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
CID 131747019
1-[5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-3-pyridinyl]but-3-enylcarbamic acid
CID 146371710
tert-butyl N-[(1S)-1-[7-[4-(methoxycarbonylamino)-2-[[(2S)-2-methylbut-3-enoyl]amino]phenyl]-2,3-dihydrofuro[3,2-b]pyridin-5-yl]but-3-enyl]carbamate
CID 135256311
1-[5-[3-(2-methylbut-3-enoylamino)-4-pyridinyl]-3-pyridinyl]but-3-enyl carbamate
CID 174999472
tert-butyl N-[1-(3-cyanophenyl)-3-oxopropyl]carbamate
CID 91126844
[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamic acid
CID 123340008
tert-butyl N-[1-[4-[1-methyl-4-(2-propan-2-ylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
CID 123965117
tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate
CID 124648636
tert-butyl N-[6-(5-cyano-3-pyridinyl)-2-methyl-3-pyridinyl]carbamate
CID 130471260
tert-butyl N-[(1S)-1-[3-fluoro-5-[1-methyl-4-[[(2R)-2-methylbut-3-enyl]amino]pyrazol-5-yl]phenyl]but-3-enyl]carbamate
CID 151669448

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[4-cyano-2-(2-methylbut-3-enoylamino)phenyl]-3-pyridinyl]but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-[4-cyano-2-(2-methylbut-3-enoylamino)phenyl]-3-pyridinyl]but-3-enyl]carbamate (CID 123653509) is tert-butyl N-[1-[5-[4-cyano-2-(2-methylbut-3-enoylamino)phenyl]-3-pyridinyl]but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-[4-cyano-2-(2-methylbut-3-enoylamino)phenyl]-3-pyridinyl]but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-[4-cyano-2-(2-methylbut-3-enoylamino)phenyl]-3-pyridinyl]but-3-enyl]carbamate is C=CCC(NC(=O)OC(C)(C)C)c1cncc(-c2ccc(C#N)cc2NC(=O)C(C)C=C)c1.
What is the InChIKey of tert-butyl N-[1-[5-[4-cyano-2-(2-methylbut-3-enoylamino)phenyl]-3-pyridinyl]but-3-enyl]carbamate?
The InChIKey is IMFAVTDSEXVWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-7-9-22(30-25(32)33-26(4,5)6)20-13-19(15-28-16-20)21-11-10-18(14-27)12-23(21)29-24(31)17(3)8-2/h7-8,10-13,15-17,22H,1-2,9H2,3-6H3,(H,29,31)(H,30,32).
What are the key properties of tert-butyl N-[1-[5-[4-cyano-2-(2-methylbut-3-enoylamino)phenyl]-3-pyridinyl]but-3-enyl]carbamate?
tert-butyl N-[1-[5-[4-cyano-2-(2-methylbut-3-enoylamino)phenyl]-3-pyridinyl]but-3-enyl]carbamate has a molecular weight of 446.55 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-[4-cyano-2-(2-methylbut-3-enoylamino)phenyl]-3-pyridinyl]but-3-enyl]carbamate is sourced from PubChem (CID 123653509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).