N-[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-hydroxyphenyl]ethyl]-1-methylpyrrolidine-2-carboxamide;ethane;6-fluoro-N-(2-oxoethyl)quinoline-2-carboxamide

C33H41FN4O4 — CID 178013865

IUPACN-[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-hydroxyphenyl]ethyl]-1-methylpyrrolidine-2-carboxamide;ethane;6-fluoro-N-(2-oxoethyl)quinoline-2-carboxamide
SMILESCC.C[C@H](NC(=O)C1CCCN1C)c1cc(O)ccc1/C=C/C1CC1.O=CCNC(=O)c1ccc2cc(F)ccc2n1
InChIInChI=1S/C19H26N2O2.C12H9FN2O2.C2H6/c1-13(20-19(23)18-4-3-11-21(18)2)17-12-16(22)10-9-15(17)8-7-14-5-6-14;13-9-2-4-10-8(7-9)1-3-11(15-10)12(17)14-5-6-16;1-2/h7-10,12-14,18,22H,3-6,11H2,1-2H3,(H,20,23);1-4,6-7H,5H2,(H,14,17);1-2H3/b8-7+;;/t13-,18?;;/m0../s1
InChIKeyJIAUMBCKLSASDH-YAWRIZJOSA-N
MW576.71 g/mol
LogP5.42
Rot. Bonds8

About N-[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-hydroxyphenyl]ethyl]-1-methylpyrrolidine-2-carboxamide;ethane;6-fluoro-N-(2-oxoethyl)quinoline-2-carboxamide

N-[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-hydroxyphenyl]ethyl]-1-methylpyrrolidine-2-carboxamide;ethane;6-fluoro-N-(2-oxoethyl)quinoline-2-carboxamide (PubChem CID 178013865) has the molecular formula C33H41FN4O4 and a molecular weight of 576.71 g/mol. Its IUPAC name is N-[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-hydroxyphenyl]ethyl]-1-methylpyrrolidine-2-carboxamide;ethane;6-fluoro-N-(2-oxoethyl)quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-hydroxyphenyl]ethyl]-1-methylpyrrolidine-2-carboxamide;ethane;6-fluoro-N-(2-oxoethyl)quinoline-2-carboxamide
PubChem CID178013865
Molecular FormulaC33H41FN4O4
Molecular Weight576.71 g/mol
Exact Mass576.31
IUPAC NameN-[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-hydroxyphenyl]ethyl]-1-methylpyrrolidine-2-carboxamide;ethane;6-fluoro-N-(2-oxoethyl)quinoline-2-carboxamide
SMILESCC.C[C@H](NC(=O)C1CCCN1C)c1cc(O)ccc1/C=C/C1CC1.O=CCNC(=O)c1ccc2cc(F)ccc2n1
InChIInChI=1S/C19H26N2O2.C12H9FN2O2.C2H6/c1-13(20-19(23)18-4-3-11-21(18)2)17-12-16(22)10-9-15(17)8-7-14-5-6-14;13-9-2-4-10-8(7-9)1-3-11(15-10)12(17)14-5-6-16;1-2/h7-10,12-14,18,22H,3-6,11H2,1-2H3,(H,20,23);1-4,6-7H,5H2,(H,14,17);1-2H3/b8-7+;;/t13-,18?;;/m0../s1
InChIKeyJIAUMBCKLSASDH-YAWRIZJOSA-N
XLogP5.42
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.71
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-hydroxyphenyl]ethyl]-1-methylpyrrolidine-2-carboxamide;ethane;6-fluoro-N-(2-oxoethyl)quinoline-2-carboxamide?
The IUPAC name of N-[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-hydroxyphenyl]ethyl]-1-methylpyrrolidine-2-carboxamide;ethane;6-fluoro-N-(2-oxoethyl)quinoline-2-carboxamide (CID 178013865) is N-[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-hydroxyphenyl]ethyl]-1-methylpyrrolidine-2-carboxamide;ethane;6-fluoro-N-(2-oxoethyl)quinoline-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-hydroxyphenyl]ethyl]-1-methylpyrrolidine-2-carboxamide;ethane;6-fluoro-N-(2-oxoethyl)quinoline-2-carboxamide?
The canonical SMILES for N-[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-hydroxyphenyl]ethyl]-1-methylpyrrolidine-2-carboxamide;ethane;6-fluoro-N-(2-oxoethyl)quinoline-2-carboxamide is CC.C[C@H](NC(=O)C1CCCN1C)c1cc(O)ccc1/C=C/C1CC1.O=CCNC(=O)c1ccc2cc(F)ccc2n1.
What is the InChIKey of N-[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-hydroxyphenyl]ethyl]-1-methylpyrrolidine-2-carboxamide;ethane;6-fluoro-N-(2-oxoethyl)quinoline-2-carboxamide?
The InChIKey is JIAUMBCKLSASDH-YAWRIZJOSA-N. The full InChI is InChI=1S/C19H26N2O2.C12H9FN2O2.C2H6/c1-13(20-19(23)18-4-3-11-21(18)2)17-12-16(22)10-9-15(17)8-7-14-5-6-14;13-9-2-4-10-8(7-9)1-3-11(15-10)12(17)14-5-6-16;1-2/h7-10,12-14,18,22H,3-6,11H2,1-2H3,(H,20,23);1-4,6-7H,5H2,(H,14,17);1-2H3/b8-7+;;/t13-,18?;;/m0../s1.
What are the key properties of N-[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-hydroxyphenyl]ethyl]-1-methylpyrrolidine-2-carboxamide;ethane;6-fluoro-N-(2-oxoethyl)quinoline-2-carboxamide?
N-[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-hydroxyphenyl]ethyl]-1-methylpyrrolidine-2-carboxamide;ethane;6-fluoro-N-(2-oxoethyl)quinoline-2-carboxamide has a molecular weight of 576.71 g/mol, XLogP of 5.42, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-hydroxyphenyl]ethyl]-1-methylpyrrolidine-2-carboxamide;ethane;6-fluoro-N-(2-oxoethyl)quinoline-2-carboxamide is sourced from PubChem (CID 178013865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).