tert-butyl 4-[3-amino-4-[(Z)-2-amino-2-(2-methylindazol-5-yl)ethenyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C26H31N5O2 — CID 142492313

IUPACtert-butyl 4-[3-amino-4-[(Z)-2-amino-2-(2-methylindazol-5-yl)ethenyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCn1cc2cc(/C(N)=C/c3ccc(C4=CCN(C(=O)OC(C)(C)C)CC4)cc3N)ccc2n1
InChIInChI=1S/C26H31N5O2/c1-26(2,3)33-25(32)31-11-9-17(10-12-31)18-5-6-20(22(27)14-18)15-23(28)19-7-8-24-21(13-19)16-30(4)29-24/h5-9,13-16H,10-12,27-28H2,1-4H3/b23-15-
InChIKeyJCPXSRXOCJSFFZ-HAHDFKILSA-N
MW445.57 g/mol
LogP4.64
Rot. Bonds3

About tert-butyl 4-[3-amino-4-[(Z)-2-amino-2-(2-methylindazol-5-yl)ethenyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[3-amino-4-[(Z)-2-amino-2-(2-methylindazol-5-yl)ethenyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 142492313) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is tert-butyl 4-[3-amino-4-[(Z)-2-amino-2-(2-methylindazol-5-yl)ethenyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-amino-4-[(Z)-2-amino-2-(2-methylindazol-5-yl)ethenyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID142492313
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Nametert-butyl 4-[3-amino-4-[(Z)-2-amino-2-(2-methylindazol-5-yl)ethenyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCn1cc2cc(/C(N)=C/c3ccc(C4=CCN(C(=O)OC(C)(C)C)CC4)cc3N)ccc2n1
InChIInChI=1S/C26H31N5O2/c1-26(2,3)33-25(32)31-11-9-17(10-12-31)18-5-6-20(22(27)14-18)15-23(28)19-7-8-24-21(13-19)16-30(4)29-24/h5-9,13-16H,10-12,27-28H2,1-4H3/b23-15-
InChIKeyJCPXSRXOCJSFFZ-HAHDFKILSA-N
XLogP4.64
TPSA99.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
tert-butyl 4-[6-(2,7-dimethylindazol-5-yl)quinolin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 137357476
tert-butyl 4-[4-(2,2-dibromoethenyl)-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134362502
tert-butyl 4-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 121409563
tert-butyl 4-[4-amino-3-[ethyl(oxido)amino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163916622
tert-butyl 4-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166095111
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
tert-butyl 4-[4-(methylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 149339424
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-(4-ethoxycarbonyl-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170727423
tert-butyl 4-(1,3-benzothiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 141422344
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-amino-4-[(Z)-2-amino-2-(2-methylindazol-5-yl)ethenyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-amino-4-[(Z)-2-amino-2-(2-methylindazol-5-yl)ethenyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 142492313) is tert-butyl 4-[3-amino-4-[(Z)-2-amino-2-(2-methylindazol-5-yl)ethenyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-amino-4-[(Z)-2-amino-2-(2-methylindazol-5-yl)ethenyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-amino-4-[(Z)-2-amino-2-(2-methylindazol-5-yl)ethenyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cn1cc2cc(/C(N)=C/c3ccc(C4=CCN(C(=O)OC(C)(C)C)CC4)cc3N)ccc2n1.
What is the InChIKey of tert-butyl 4-[3-amino-4-[(Z)-2-amino-2-(2-methylindazol-5-yl)ethenyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is JCPXSRXOCJSFFZ-HAHDFKILSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-26(2,3)33-25(32)31-11-9-17(10-12-31)18-5-6-20(22(27)14-18)15-23(28)19-7-8-24-21(13-19)16-30(4)29-24/h5-9,13-16H,10-12,27-28H2,1-4H3/b23-15-.
What are the key properties of tert-butyl 4-[3-amino-4-[(Z)-2-amino-2-(2-methylindazol-5-yl)ethenyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[3-amino-4-[(Z)-2-amino-2-(2-methylindazol-5-yl)ethenyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 445.57 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-amino-4-[(Z)-2-amino-2-(2-methylindazol-5-yl)ethenyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 142492313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).