tert-butyl 4-[(2Z,4Z)-5-amino-3-methoxy-5-(methylideneamino)penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C17H27N3O3 — CID 170271284

IUPACtert-butyl 4-[(2Z,4Z)-5-amino-3-methoxy-5-(methylideneamino)penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=N/C(N)=C\C(OC)=C(/C)C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H27N3O3/c1-12(14(22-6)11-15(18)19-5)13-7-9-20(10-8-13)16(21)23-17(2,3)4/h7,11H,5,8-10,18H2,1-4,6H3/b14-12-,15-11-
InChIKeyJYGOKLOIHXYXRS-LFAXOCKOSA-N
MW321.42 g/mol
LogP2.97
Rot. Bonds4

About tert-butyl 4-[(2Z,4Z)-5-amino-3-methoxy-5-(methylideneamino)penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[(2Z,4Z)-5-amino-3-methoxy-5-(methylideneamino)penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 170271284) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl 4-[(2Z,4Z)-5-amino-3-methoxy-5-(methylideneamino)penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2Z,4Z)-5-amino-3-methoxy-5-(methylideneamino)penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID170271284
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Nametert-butyl 4-[(2Z,4Z)-5-amino-3-methoxy-5-(methylideneamino)penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=N/C(N)=C\C(OC)=C(/C)C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H27N3O3/c1-12(14(22-6)11-15(18)19-5)13-7-9-20(10-8-13)16(21)23-17(2,3)4/h7,11H,5,8-10,18H2,1-4,6H3/b14-12-,15-11-
InChIKeyJYGOKLOIHXYXRS-LFAXOCKOSA-N
XLogP2.97
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2Z,4Z)-5-amino-3-methoxy-5-(methylideneamino)penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2Z,4Z)-5-amino-3-methoxy-5-(methylideneamino)penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 170271284) is tert-butyl 4-[(2Z,4Z)-5-amino-3-methoxy-5-(methylideneamino)penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2Z,4Z)-5-amino-3-methoxy-5-(methylideneamino)penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2Z,4Z)-5-amino-3-methoxy-5-(methylideneamino)penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is C=N/C(N)=C\C(OC)=C(/C)C1=CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(2Z,4Z)-5-amino-3-methoxy-5-(methylideneamino)penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is JYGOKLOIHXYXRS-LFAXOCKOSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-12(14(22-6)11-15(18)19-5)13-7-9-20(10-8-13)16(21)23-17(2,3)4/h7,11H,5,8-10,18H2,1-4,6H3/b14-12-,15-11-.
What are the key properties of tert-butyl 4-[(2Z,4Z)-5-amino-3-methoxy-5-(methylideneamino)penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[(2Z,4Z)-5-amino-3-methoxy-5-(methylideneamino)penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2Z,4Z)-5-amino-3-methoxy-5-(methylideneamino)penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 170271284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).