ethane;[(5-ethenylpiperidin-2-yl)-quinolin-4-ylmethyl] N-phenylcarbamate

C26H31N3O2 — CID 142216914

IUPACethane;[(5-ethenylpiperidin-2-yl)-quinolin-4-ylmethyl] N-phenylcarbamate
SMILESC=CC1CCC(C(OC(=O)Nc2ccccc2)c2ccnc3ccccc23)NC1.CC
InChIInChI=1S/C24H25N3O2.C2H6/c1-2-17-12-13-22(26-16-17)23(29-24(28)27-18-8-4-3-5-9-18)20-14-15-25-21-11-7-6-10-19(20)21;1-2/h2-11,14-15,17,22-23,26H,1,12-13,16H2,(H,27,28);1-2H3
InChIKeySJCWMYBATCJJIC-UHFFFAOYSA-N
MW417.55 g/mol
LogP6.11
Rot. Bonds5

About ethane;[(5-ethenylpiperidin-2-yl)-quinolin-4-ylmethyl] N-phenylcarbamate

ethane;[(5-ethenylpiperidin-2-yl)-quinolin-4-ylmethyl] N-phenylcarbamate (PubChem CID 142216914) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is ethane;[(5-ethenylpiperidin-2-yl)-quinolin-4-ylmethyl] N-phenylcarbamate.

Molecular Properties

Compound Nameethane;[(5-ethenylpiperidin-2-yl)-quinolin-4-ylmethyl] N-phenylcarbamate
PubChem CID142216914
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Nameethane;[(5-ethenylpiperidin-2-yl)-quinolin-4-ylmethyl] N-phenylcarbamate
SMILESC=CC1CCC(C(OC(=O)Nc2ccccc2)c2ccnc3ccccc23)NC1.CC
InChIInChI=1S/C24H25N3O2.C2H6/c1-2-17-12-13-22(26-16-17)23(29-24(28)27-18-8-4-3-5-9-18)20-14-15-25-21-11-7-6-10-19(20)21;1-2/h2-11,14-15,17,22-23,26H,1,12-13,16H2,(H,27,28);1-2H3
InChIKeySJCWMYBATCJJIC-UHFFFAOYSA-N
XLogP6.11
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] N-phenylcarbamate
CID 23247897
[(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate
CID 134850762
ethane;[(5-ethylpiperidin-2-yl)-quinolin-4-ylmethyl] 3-methyl-2-[(Z)-prop-1-enyl]-1H-indene-1-carboxylate
CID 142216956
[(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate
CID 11870862
[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-phenylcarbamate
CID 58077532
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] butanoate
CID 11890273
[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] cyclopropanecarboxylate
CID 2829152
4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-4-oxobutanoic acid
CID 1068909
2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-phenylmethoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]-N-phenylacetamide
CID 170905026
2-quinolin-4-ylpropanoic acid
CID 127018626
[(R)-[(2R,4S,5S)-5-pent-4-enyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate
CID 10785928
N-[(5-ethylpiperidin-2-yl)-quinolin-4-ylmethyl]-2-(4-phenylphenyl)acetamide
CID 142216930

Frequently Asked Questions

What is the IUPAC name of ethane;[(5-ethenylpiperidin-2-yl)-quinolin-4-ylmethyl] N-phenylcarbamate?
The IUPAC name of ethane;[(5-ethenylpiperidin-2-yl)-quinolin-4-ylmethyl] N-phenylcarbamate (CID 142216914) is ethane;[(5-ethenylpiperidin-2-yl)-quinolin-4-ylmethyl] N-phenylcarbamate.
What is the SMILES notation for ethane;[(5-ethenylpiperidin-2-yl)-quinolin-4-ylmethyl] N-phenylcarbamate?
The canonical SMILES for ethane;[(5-ethenylpiperidin-2-yl)-quinolin-4-ylmethyl] N-phenylcarbamate is C=CC1CCC(C(OC(=O)Nc2ccccc2)c2ccnc3ccccc23)NC1.CC.
What is the InChIKey of ethane;[(5-ethenylpiperidin-2-yl)-quinolin-4-ylmethyl] N-phenylcarbamate?
The InChIKey is SJCWMYBATCJJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2.C2H6/c1-2-17-12-13-22(26-16-17)23(29-24(28)27-18-8-4-3-5-9-18)20-14-15-25-21-11-7-6-10-19(20)21;1-2/h2-11,14-15,17,22-23,26H,1,12-13,16H2,(H,27,28);1-2H3.
What are the key properties of ethane;[(5-ethenylpiperidin-2-yl)-quinolin-4-ylmethyl] N-phenylcarbamate?
ethane;[(5-ethenylpiperidin-2-yl)-quinolin-4-ylmethyl] N-phenylcarbamate has a molecular weight of 417.55 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(5-ethenylpiperidin-2-yl)-quinolin-4-ylmethyl] N-phenylcarbamate is sourced from PubChem (CID 142216914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).