ethyl 2-[4-[[(1S)-1-cyclohexylpropyl]carbamoyl]-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinolin-7-yl]oxyacetate

C40H54N4O4 — CID 10122385

IUPACethyl 2-[4-[[(1S)-1-cyclohexylpropyl]carbamoyl]-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinolin-7-yl]oxyacetate
SMILESCCOC(=O)COc1ccc2c(C(=O)N[C@@H](CC)C3CCCCC3)c(CN3CCC(N4CCCCC4)CC3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C40H54N4O4/c1-3-35(29-14-8-5-9-15-29)42-40(46)38-33-19-18-32(48-28-37(45)47-4-2)26-36(33)41-39(30-16-10-6-11-17-30)34(38)27-43-24-20-31(21-25-43)44-22-12-7-13-23-44/h6,10-11,16-19,26,29,31,35H,3-5,7-9,12-15,20-25,27-28H2,1-2H3,(H,42,46)/t35-/m0/s1
InChIKeyPZNYSZVLIPCIBP-DHUJRADRSA-N
MW654.90 g/mol
LogP7.38
Rot. Bonds12

About ethyl 2-[4-[[(1S)-1-cyclohexylpropyl]carbamoyl]-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinolin-7-yl]oxyacetate

ethyl 2-[4-[[(1S)-1-cyclohexylpropyl]carbamoyl]-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinolin-7-yl]oxyacetate (PubChem CID 10122385) has the molecular formula C40H54N4O4 and a molecular weight of 654.90 g/mol. Its IUPAC name is ethyl 2-[4-[[(1S)-1-cyclohexylpropyl]carbamoyl]-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinolin-7-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[4-[[(1S)-1-cyclohexylpropyl]carbamoyl]-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinolin-7-yl]oxyacetate
PubChem CID10122385
Molecular FormulaC40H54N4O4
Molecular Weight654.90 g/mol
Exact Mass654.41
IUPAC Nameethyl 2-[4-[[(1S)-1-cyclohexylpropyl]carbamoyl]-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinolin-7-yl]oxyacetate
SMILESCCOC(=O)COc1ccc2c(C(=O)N[C@@H](CC)C3CCCCC3)c(CN3CCC(N4CCCCC4)CC3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C40H54N4O4/c1-3-35(29-14-8-5-9-15-29)42-40(46)38-33-19-18-32(48-28-37(45)47-4-2)26-36(33)41-39(30-16-10-6-11-17-30)34(38)27-43-24-20-31(21-25-43)44-22-12-7-13-23-44/h6,10-11,16-19,26,29,31,35H,3-5,7-9,12-15,20-25,27-28H2,1-2H3,(H,42,46)/t35-/m0/s1
InChIKeyPZNYSZVLIPCIBP-DHUJRADRSA-N
XLogP7.38
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.90
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[(1S)-1-cyclohexylpropyl]carbamoyl]-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinolin-7-yl]oxyacetate?
The IUPAC name of ethyl 2-[4-[[(1S)-1-cyclohexylpropyl]carbamoyl]-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinolin-7-yl]oxyacetate (CID 10122385) is ethyl 2-[4-[[(1S)-1-cyclohexylpropyl]carbamoyl]-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinolin-7-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[4-[[(1S)-1-cyclohexylpropyl]carbamoyl]-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinolin-7-yl]oxyacetate?
The canonical SMILES for ethyl 2-[4-[[(1S)-1-cyclohexylpropyl]carbamoyl]-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinolin-7-yl]oxyacetate is CCOC(=O)COc1ccc2c(C(=O)N[C@@H](CC)C3CCCCC3)c(CN3CCC(N4CCCCC4)CC3)c(-c3ccccc3)nc2c1.
What is the InChIKey of ethyl 2-[4-[[(1S)-1-cyclohexylpropyl]carbamoyl]-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinolin-7-yl]oxyacetate?
The InChIKey is PZNYSZVLIPCIBP-DHUJRADRSA-N. The full InChI is InChI=1S/C40H54N4O4/c1-3-35(29-14-8-5-9-15-29)42-40(46)38-33-19-18-32(48-28-37(45)47-4-2)26-36(33)41-39(30-16-10-6-11-17-30)34(38)27-43-24-20-31(21-25-43)44-22-12-7-13-23-44/h6,10-11,16-19,26,29,31,35H,3-5,7-9,12-15,20-25,27-28H2,1-2H3,(H,42,46)/t35-/m0/s1.
What are the key properties of ethyl 2-[4-[[(1S)-1-cyclohexylpropyl]carbamoyl]-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinolin-7-yl]oxyacetate?
ethyl 2-[4-[[(1S)-1-cyclohexylpropyl]carbamoyl]-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinolin-7-yl]oxyacetate has a molecular weight of 654.90 g/mol, XLogP of 7.38, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[(1S)-1-cyclohexylpropyl]carbamoyl]-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinolin-7-yl]oxyacetate is sourced from PubChem (CID 10122385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).