tert-butyl 4-[(3Z,5E)-5-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane

C28H35N3O3 — CID 143486880

IUPACtert-butyl 4-[(3Z,5E)-5-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
SMILESC=C(/C=C\C(=C/C)c1nc2cc(C#N)cc(C)c2o1)C1=CCN(C(=O)OC(C)(C)C)CC1.CC
InChIInChI=1S/C26H29N3O3.C2H6/c1-7-20(24-28-22-15-19(16-27)14-18(3)23(22)31-24)9-8-17(2)21-10-12-29(13-11-21)25(30)32-26(4,5)6;1-2/h7-10,14-15H,2,11-13H2,1,3-6H3;1-2H3/b9-8-,20-7+;
InChIKeyBQFAQUTYZRZPRR-NERXCERZSA-N
MW461.61 g/mol
LogP7.12
Rot. Bonds4

About tert-butyl 4-[(3Z,5E)-5-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane

tert-butyl 4-[(3Z,5E)-5-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane (PubChem CID 143486880) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is tert-butyl 4-[(3Z,5E)-5-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[(3Z,5E)-5-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
PubChem CID143486880
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Nametert-butyl 4-[(3Z,5E)-5-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
SMILESC=C(/C=C\C(=C/C)c1nc2cc(C#N)cc(C)c2o1)C1=CCN(C(=O)OC(C)(C)C)CC1.CC
InChIInChI=1S/C26H29N3O3.C2H6/c1-7-20(24-28-22-15-19(16-27)14-18(3)23(22)31-24)9-8-17(2)21-10-12-29(13-11-21)25(30)32-26(4,5)6;1-2/h7-10,14-15H,2,11-13H2,1,3-6H3;1-2H3/b9-8-,20-7+;
InChIKeyBQFAQUTYZRZPRR-NERXCERZSA-N
XLogP7.12
TPSA79.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(3Z,5E)-5-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane with MolForge

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Related Compounds

tert-butyl 4-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176960356
tert-butyl (E)-3-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enoate
CID 24738198
tert-butyl 4-(5-methyl-1,3,4-oxadiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90188820
tert-butyl 4-stannyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 174476603
tert-butyl 4-[2-[4-(5-cyano-7-formyl-1,3-benzoxazol-2-yl)anilino]prop-2-enoxy]piperidine-1-carboxylate
CID 118900194
tert-butyl 4-(1-chloro-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 91386295
tert-butyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-oxazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 45141050
tert-butyl 4-dimethylphosphoryl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154727855
tert-butyl 4-(4-amino-2-ethenyl-5-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67155577
tert-butyl 4-[(1E,3Z)-1-amino-2-methoxycarbonylhexa-1,3,5-trienyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 88903546
tert-butyl 4-[(5-cyano-2-pyridinyl)methylidene]piperidine-1-carboxylate
CID 163385544
tert-butyl 4-[4-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176905532

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3Z,5E)-5-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[(3Z,5E)-5-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane (CID 143486880) is tert-butyl 4-[(3Z,5E)-5-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[(3Z,5E)-5-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[(3Z,5E)-5-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane is C=C(/C=C\C(=C/C)c1nc2cc(C#N)cc(C)c2o1)C1=CCN(C(=O)OC(C)(C)C)CC1.CC.
What is the InChIKey of tert-butyl 4-[(3Z,5E)-5-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane?
The InChIKey is BQFAQUTYZRZPRR-NERXCERZSA-N. The full InChI is InChI=1S/C26H29N3O3.C2H6/c1-7-20(24-28-22-15-19(16-27)14-18(3)23(22)31-24)9-8-17(2)21-10-12-29(13-11-21)25(30)32-26(4,5)6;1-2/h7-10,14-15H,2,11-13H2,1,3-6H3;1-2H3/b9-8-,20-7+;.
What are the key properties of tert-butyl 4-[(3Z,5E)-5-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane?
tert-butyl 4-[(3Z,5E)-5-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane has a molecular weight of 461.61 g/mol, XLogP of 7.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3Z,5E)-5-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane is sourced from PubChem (CID 143486880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).