ethane;[(5-ethylpiperidin-2-yl)-quinolin-4-ylmethyl] 3-methyl-2-[(Z)-prop-1-enyl]-1H-indene-1-carboxylate

C33H40N2O2 — CID 142216956

IUPACethane;[(5-ethylpiperidin-2-yl)-quinolin-4-ylmethyl] 3-methyl-2-[(Z)-prop-1-enyl]-1H-indene-1-carboxylate
SMILESC/C=C\C1=C(C)c2ccccc2C1C(=O)OC(c1ccnc2ccccc12)C1CCC(CC)CN1.CC
InChIInChI=1S/C31H34N2O2.C2H6/c1-4-10-23-20(3)22-11-6-7-13-25(22)29(23)31(34)35-30(28-16-15-21(5-2)19-33-28)26-17-18-32-27-14-9-8-12-24(26)27;1-2/h4,6-14,17-18,21,28-30,33H,5,15-16,19H2,1-3H3;1-2H3/b10-4-;
InChIKeyRNJDTYSEZJJYBJ-MDZFRNKHSA-N
MW496.70 g/mol
LogP7.77
Rot. Bonds6

About ethane;[(5-ethylpiperidin-2-yl)-quinolin-4-ylmethyl] 3-methyl-2-[(Z)-prop-1-enyl]-1H-indene-1-carboxylate

ethane;[(5-ethylpiperidin-2-yl)-quinolin-4-ylmethyl] 3-methyl-2-[(Z)-prop-1-enyl]-1H-indene-1-carboxylate (PubChem CID 142216956) has the molecular formula C33H40N2O2 and a molecular weight of 496.70 g/mol. Its IUPAC name is ethane;[(5-ethylpiperidin-2-yl)-quinolin-4-ylmethyl] 3-methyl-2-[(Z)-prop-1-enyl]-1H-indene-1-carboxylate.

Molecular Properties

Compound Nameethane;[(5-ethylpiperidin-2-yl)-quinolin-4-ylmethyl] 3-methyl-2-[(Z)-prop-1-enyl]-1H-indene-1-carboxylate
PubChem CID142216956
Molecular FormulaC33H40N2O2
Molecular Weight496.70 g/mol
Exact Mass496.31
IUPAC Nameethane;[(5-ethylpiperidin-2-yl)-quinolin-4-ylmethyl] 3-methyl-2-[(Z)-prop-1-enyl]-1H-indene-1-carboxylate
SMILESC/C=C\C1=C(C)c2ccccc2C1C(=O)OC(c1ccnc2ccccc12)C1CCC(CC)CN1.CC
InChIInChI=1S/C31H34N2O2.C2H6/c1-4-10-23-20(3)22-11-6-7-13-25(22)29(23)31(34)35-30(28-16-15-21(5-2)19-33-28)26-17-18-32-27-14-9-8-12-24(26)27;1-2/h4,6-14,17-18,21,28-30,33H,5,15-16,19H2,1-3H3;1-2H3/b10-4-;
InChIKeyRNJDTYSEZJJYBJ-MDZFRNKHSA-N
XLogP7.77
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.70
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethane;[(5-ethylpiperidin-2-yl)-quinolin-4-ylmethyl] 3-methyl-2-[(Z)-prop-1-enyl]-1H-indene-1-carboxylate with MolForge

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Related Compounds

[(S)-[(2R,4S,5R)-4,5-diethylpiperidin-2-yl]-quinolin-4-ylmethyl] 9H-xanthene-9-carboxylate
CID 142216976
N-[(5-ethylpiperidin-2-yl)-quinolin-4-ylmethyl]-2-(4-phenylphenyl)acetamide
CID 142216930
ethane;[(5-ethenylpiperidin-2-yl)-quinolin-4-ylmethyl] N-phenylcarbamate
CID 142216914
[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 9H-xanthene-9-carboxylate
CID 58697136
bis[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 134855537
bis[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (15S,16S)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 11445834
[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 2-phenylacetate
CID 21048927
[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 2-chlorobenzoate
CID 21048924
[(R)-[(3S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-3-yl]-quinolin-4-ylmethyl] anthracene-9-carboxylate;phosphonous acid
CID 70674378
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] butanoate
CID 11890273
2-quinolin-4-ylpropanoic acid
CID 127018626
[(S)-[(2R,4S,5R)-4,5-diethylpiperidin-1-id-2-yl]-quinolin-4-ylmethyl] 2-(2-chlorophenyl)acetate
CID 142216877

Frequently Asked Questions

What is the IUPAC name of ethane;[(5-ethylpiperidin-2-yl)-quinolin-4-ylmethyl] 3-methyl-2-[(Z)-prop-1-enyl]-1H-indene-1-carboxylate?
The IUPAC name of ethane;[(5-ethylpiperidin-2-yl)-quinolin-4-ylmethyl] 3-methyl-2-[(Z)-prop-1-enyl]-1H-indene-1-carboxylate (CID 142216956) is ethane;[(5-ethylpiperidin-2-yl)-quinolin-4-ylmethyl] 3-methyl-2-[(Z)-prop-1-enyl]-1H-indene-1-carboxylate.
What is the SMILES notation for ethane;[(5-ethylpiperidin-2-yl)-quinolin-4-ylmethyl] 3-methyl-2-[(Z)-prop-1-enyl]-1H-indene-1-carboxylate?
The canonical SMILES for ethane;[(5-ethylpiperidin-2-yl)-quinolin-4-ylmethyl] 3-methyl-2-[(Z)-prop-1-enyl]-1H-indene-1-carboxylate is C/C=C\C1=C(C)c2ccccc2C1C(=O)OC(c1ccnc2ccccc12)C1CCC(CC)CN1.CC.
What is the InChIKey of ethane;[(5-ethylpiperidin-2-yl)-quinolin-4-ylmethyl] 3-methyl-2-[(Z)-prop-1-enyl]-1H-indene-1-carboxylate?
The InChIKey is RNJDTYSEZJJYBJ-MDZFRNKHSA-N. The full InChI is InChI=1S/C31H34N2O2.C2H6/c1-4-10-23-20(3)22-11-6-7-13-25(22)29(23)31(34)35-30(28-16-15-21(5-2)19-33-28)26-17-18-32-27-14-9-8-12-24(26)27;1-2/h4,6-14,17-18,21,28-30,33H,5,15-16,19H2,1-3H3;1-2H3/b10-4-;.
What are the key properties of ethane;[(5-ethylpiperidin-2-yl)-quinolin-4-ylmethyl] 3-methyl-2-[(Z)-prop-1-enyl]-1H-indene-1-carboxylate?
ethane;[(5-ethylpiperidin-2-yl)-quinolin-4-ylmethyl] 3-methyl-2-[(Z)-prop-1-enyl]-1H-indene-1-carboxylate has a molecular weight of 496.70 g/mol, XLogP of 7.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(5-ethylpiperidin-2-yl)-quinolin-4-ylmethyl] 3-methyl-2-[(Z)-prop-1-enyl]-1H-indene-1-carboxylate is sourced from PubChem (CID 142216956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).