ethyl 2-[2-phenyl-4-[[(1S)-1-phenylpropyl]carbamoyl]quinolin-3-yl]oxyacetate

C29H28N2O4 — CID 10790452

IUPACethyl 2-[2-phenyl-4-[[(1S)-1-phenylpropyl]carbamoyl]quinolin-3-yl]oxyacetate
SMILESCCOC(=O)COc1c(-c2ccccc2)nc2ccccc2c1C(=O)N[C@@H](CC)c1ccccc1
InChIInChI=1S/C29H28N2O4/c1-3-23(20-13-7-5-8-14-20)31-29(33)26-22-17-11-12-18-24(22)30-27(21-15-9-6-10-16-21)28(26)35-19-25(32)34-4-2/h5-18,23H,3-4,19H2,1-2H3,(H,31,33)/t23-/m0/s1
InChIKeyRCLLEVTVIPLVMM-QHCPKHFHSA-N
MW468.55 g/mol
LogP5.72
Rot. Bonds9

About ethyl 2-[2-phenyl-4-[[(1S)-1-phenylpropyl]carbamoyl]quinolin-3-yl]oxyacetate

ethyl 2-[2-phenyl-4-[[(1S)-1-phenylpropyl]carbamoyl]quinolin-3-yl]oxyacetate (PubChem CID 10790452) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is ethyl 2-[2-phenyl-4-[[(1S)-1-phenylpropyl]carbamoyl]quinolin-3-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[2-phenyl-4-[[(1S)-1-phenylpropyl]carbamoyl]quinolin-3-yl]oxyacetate
PubChem CID10790452
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Nameethyl 2-[2-phenyl-4-[[(1S)-1-phenylpropyl]carbamoyl]quinolin-3-yl]oxyacetate
SMILESCCOC(=O)COc1c(-c2ccccc2)nc2ccccc2c1C(=O)N[C@@H](CC)c1ccccc1
InChIInChI=1S/C29H28N2O4/c1-3-23(20-13-7-5-8-14-20)31-29(33)26-22-17-11-12-18-24(22)30-27(21-15-9-6-10-16-21)28(26)35-19-25(32)34-4-2/h5-18,23H,3-4,19H2,1-2H3,(H,31,33)/t23-/m0/s1
InChIKeyRCLLEVTVIPLVMM-QHCPKHFHSA-N
XLogP5.72
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Talnetant
CID 5311424
N',2-diphenylquinoline-4-carbohydrazide
CID 16049828
(3R,4S)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]oxolane-3-carboxamide
CID 10320002
SB 235375
CID 9846078
3-methoxy-N'',N'',2-triphenylquinoline-4-carbohydrazide
CID 44419687
4-oxo-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]chromene-2-carboxamide;hydrochloride
CID 56954991
4-oxo-N-[9-(1,2,3,4-tetrahydroacridin-9-ylamino)nonyl]chromene-2-carboxamide;hydrochloride
CID 56954993
4-oxo-N-[10-(1,2,3,4-tetrahydroacridin-9-ylamino)decyl]chromene-2-carboxamide;hydrochloride
CID 56954995
4-oxo-N-[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecyl]chromene-2-carboxamide;hydrochloride
CID 56954997
6-methoxy-4-oxo-N-[10-(1,2,3,4-tetrahydroacridin-9-ylamino)decyl]chromene-2-carboxamide;hydrochloride
CID 56955103
N-cyclohexyl-2-propan-2-yloxyquinoline-4-carboxamide
CID 891858
[2-(2-Methoxyanilino)-2-oxoethyl] quinoline-2-carboxylate
CID 2343068

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-phenyl-4-[[(1S)-1-phenylpropyl]carbamoyl]quinolin-3-yl]oxyacetate?
The IUPAC name of ethyl 2-[2-phenyl-4-[[(1S)-1-phenylpropyl]carbamoyl]quinolin-3-yl]oxyacetate (CID 10790452) is ethyl 2-[2-phenyl-4-[[(1S)-1-phenylpropyl]carbamoyl]quinolin-3-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[2-phenyl-4-[[(1S)-1-phenylpropyl]carbamoyl]quinolin-3-yl]oxyacetate?
The canonical SMILES for ethyl 2-[2-phenyl-4-[[(1S)-1-phenylpropyl]carbamoyl]quinolin-3-yl]oxyacetate is CCOC(=O)COc1c(-c2ccccc2)nc2ccccc2c1C(=O)N[C@@H](CC)c1ccccc1.
What is the InChIKey of ethyl 2-[2-phenyl-4-[[(1S)-1-phenylpropyl]carbamoyl]quinolin-3-yl]oxyacetate?
The InChIKey is RCLLEVTVIPLVMM-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-3-23(20-13-7-5-8-14-20)31-29(33)26-22-17-11-12-18-24(22)30-27(21-15-9-6-10-16-21)28(26)35-19-25(32)34-4-2/h5-18,23H,3-4,19H2,1-2H3,(H,31,33)/t23-/m0/s1.
What are the key properties of ethyl 2-[2-phenyl-4-[[(1S)-1-phenylpropyl]carbamoyl]quinolin-3-yl]oxyacetate?
ethyl 2-[2-phenyl-4-[[(1S)-1-phenylpropyl]carbamoyl]quinolin-3-yl]oxyacetate has a molecular weight of 468.55 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-phenyl-4-[[(1S)-1-phenylpropyl]carbamoyl]quinolin-3-yl]oxyacetate is sourced from PubChem (CID 10790452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).