tert-butyl 4-[6-[(E)-prop-1-enyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(6-propyl-3-pyridinyl)piperidine-1-carboxylate

C36H52N4O4 — CID 158734152

IUPACtert-butyl 4-[6-[(E)-prop-1-enyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(6-propyl-3-pyridinyl)piperidine-1-carboxylate
SMILESC/C=C/c1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)cn1.CCCc1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cn1
InChIInChI=1S/C18H28N2O2.C18H24N2O2/c2*1-5-6-16-8-7-15(13-19-16)14-9-11-20(12-10-14)17(21)22-18(2,3)4/h7-8,13-14H,5-6,9-12H2,1-4H3;5-9,13H,10-12H2,1-4H3/b;6-5+
InChIKeyILLPJMJBYHTKEB-MXDQRGINSA-N
MW604.84 g/mol
LogP8.29
Rot. Bonds5

About tert-butyl 4-[6-[(E)-prop-1-enyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(6-propyl-3-pyridinyl)piperidine-1-carboxylate

tert-butyl 4-[6-[(E)-prop-1-enyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(6-propyl-3-pyridinyl)piperidine-1-carboxylate (PubChem CID 158734152) has the molecular formula C36H52N4O4 and a molecular weight of 604.84 g/mol. Its IUPAC name is tert-butyl 4-[6-[(E)-prop-1-enyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(6-propyl-3-pyridinyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[(E)-prop-1-enyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(6-propyl-3-pyridinyl)piperidine-1-carboxylate
PubChem CID158734152
Molecular FormulaC36H52N4O4
Molecular Weight604.84 g/mol
Exact Mass604.40
IUPAC Nametert-butyl 4-[6-[(E)-prop-1-enyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(6-propyl-3-pyridinyl)piperidine-1-carboxylate
SMILESC/C=C/c1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)cn1.CCCc1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cn1
InChIInChI=1S/C18H28N2O2.C18H24N2O2/c2*1-5-6-16-8-7-15(13-19-16)14-9-11-20(12-10-14)17(21)22-18(2,3)4/h7-8,13-14H,5-6,9-12H2,1-4H3;5-9,13H,10-12H2,1-4H3/b;6-5+
InChIKeyILLPJMJBYHTKEB-MXDQRGINSA-N
XLogP8.29
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.84
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[6-[(E)-prop-1-enyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(6-propyl-3-pyridinyl)piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Deschloro Loratadine
CID 12884174
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate
CID 71656799
N-methyl-N-[3-phenyl-3-(pyridin-2-yl)propyl]formamide
CID 133052758
Tert-butyl 4-[1-(pyridin-3-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 54580880
tert-butyl 6-amino-5,7,7-tricyano-8-(3-pyridinyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate
CID 657576
Ethyl 3-(pyridin-3-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 42602913
Piperidin-4-ylmethyl 4-fluoro-4-(((2-(6-phenylpyridin-3-yl)cyclopropyl)amino)methyl) piperidine-1-carboxylate
CID 130453565
Piperidin-4-ylmethyl 4-fluoro-4-(((2-(6-(4-fluorophenyl) pyridin-3-yl)cyclopropyl)amino) methyl)piperidine-1-carboxylate
CID 130453608
2-(Dimethylamino)ethyl 4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate
CID 13661020
N-Methyl-N-[3-phenyl-3-(2-pyridinyl)propyl]acetamide
CID 524050
US10030012, Example 66
CID 78318311
US10030012, Example 70
CID 78318315

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(E)-prop-1-enyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(6-propyl-3-pyridinyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[(E)-prop-1-enyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(6-propyl-3-pyridinyl)piperidine-1-carboxylate (CID 158734152) is tert-butyl 4-[6-[(E)-prop-1-enyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(6-propyl-3-pyridinyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[(E)-prop-1-enyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(6-propyl-3-pyridinyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[(E)-prop-1-enyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(6-propyl-3-pyridinyl)piperidine-1-carboxylate is C/C=C/c1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)cn1.CCCc1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cn1.
What is the InChIKey of tert-butyl 4-[6-[(E)-prop-1-enyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(6-propyl-3-pyridinyl)piperidine-1-carboxylate?
The InChIKey is ILLPJMJBYHTKEB-MXDQRGINSA-N. The full InChI is InChI=1S/C18H28N2O2.C18H24N2O2/c2*1-5-6-16-8-7-15(13-19-16)14-9-11-20(12-10-14)17(21)22-18(2,3)4/h7-8,13-14H,5-6,9-12H2,1-4H3;5-9,13H,10-12H2,1-4H3/b;6-5+.
What are the key properties of tert-butyl 4-[6-[(E)-prop-1-enyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(6-propyl-3-pyridinyl)piperidine-1-carboxylate?
tert-butyl 4-[6-[(E)-prop-1-enyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(6-propyl-3-pyridinyl)piperidine-1-carboxylate has a molecular weight of 604.84 g/mol, XLogP of 8.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[(E)-prop-1-enyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(6-propyl-3-pyridinyl)piperidine-1-carboxylate is sourced from PubChem (CID 158734152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).