1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-[2-(3-fluorophenyl)ethyl]piperidine-4-carboxamide

C32H29FN4O3 — CID 45246861

IUPAC1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-[2-(3-fluorophenyl)ethyl]piperidine-4-carboxamide
SMILESO=C(NCCc1cccc(F)c1)C1CCN(c2cccc3c2C(=O)N(Cc2cnc4ccccc4c2)C3=O)CC1
InChIInChI=1S/C32H29FN4O3/c33-25-7-3-5-21(18-25)11-14-34-30(38)23-12-15-36(16-13-23)28-10-4-8-26-29(28)32(40)37(31(26)39)20-22-17-24-6-1-2-9-27(24)35-19-22/h1-10,17-19,23H,11-16,20H2,(H,34,38)
InChIKeyRWFGFKDTYRMNJU-UHFFFAOYSA-N
MW536.61 g/mol
LogP4.75
Rot. Bonds7

About 1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-[2-(3-fluorophenyl)ethyl]piperidine-4-carboxamide

1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-[2-(3-fluorophenyl)ethyl]piperidine-4-carboxamide (PubChem CID 45246861) has the molecular formula C32H29FN4O3 and a molecular weight of 536.61 g/mol. Its IUPAC name is 1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-[2-(3-fluorophenyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-[2-(3-fluorophenyl)ethyl]piperidine-4-carboxamide
PubChem CID45246861
Molecular FormulaC32H29FN4O3
Molecular Weight536.61 g/mol
Exact Mass536.22
IUPAC Name1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-[2-(3-fluorophenyl)ethyl]piperidine-4-carboxamide
SMILESO=C(NCCc1cccc(F)c1)C1CCN(c2cccc3c2C(=O)N(Cc2cnc4ccccc4c2)C3=O)CC1
InChIInChI=1S/C32H29FN4O3/c33-25-7-3-5-21(18-25)11-14-34-30(38)23-12-15-36(16-13-23)28-10-4-8-26-29(28)32(40)37(31(26)39)20-22-17-24-6-1-2-9-27(24)35-19-22/h1-10,17-19,23H,11-16,20H2,(H,34,38)
InChIKeyRWFGFKDTYRMNJU-UHFFFAOYSA-N
XLogP4.75
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.61
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-[[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]piperidine-4-carboxamide
CID 98312011
1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]piperidine-4-carboxamide
CID 98807211
1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-(2-methylpropyl)piperidine-4-carboxamide
CID 56859366
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
CID 45168051
2-[(3-fluorophenyl)methyl]-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 118757020
(3S)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 125171739
N-benzyl-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-4-carboxamide
CID 42278262
1-[2-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 42213718
N-[2-(3-fluorophenyl)ethyl]-1-(1-methylbenzimidazol-2-yl)piperidine-4-carboxamide
CID 16675649
4-[(3R)-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(quinolin-3-ylmethyl)isoindole-1,3-dione
CID 98343818
(3S)-1-[1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-3-carboxamide
CID 42211552
2-[(3-fluorophenyl)methyl]-4-[4-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione
CID 42166810

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-[2-(3-fluorophenyl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-[2-(3-fluorophenyl)ethyl]piperidine-4-carboxamide (CID 45246861) is 1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-[2-(3-fluorophenyl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-[2-(3-fluorophenyl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-[2-(3-fluorophenyl)ethyl]piperidine-4-carboxamide is O=C(NCCc1cccc(F)c1)C1CCN(c2cccc3c2C(=O)N(Cc2cnc4ccccc4c2)C3=O)CC1.
What is the InChIKey of 1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-[2-(3-fluorophenyl)ethyl]piperidine-4-carboxamide?
The InChIKey is RWFGFKDTYRMNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN4O3/c33-25-7-3-5-21(18-25)11-14-34-30(38)23-12-15-36(16-13-23)28-10-4-8-26-29(28)32(40)37(31(26)39)20-22-17-24-6-1-2-9-27(24)35-19-22/h1-10,17-19,23H,11-16,20H2,(H,34,38).
What are the key properties of 1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-[2-(3-fluorophenyl)ethyl]piperidine-4-carboxamide?
1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-[2-(3-fluorophenyl)ethyl]piperidine-4-carboxamide has a molecular weight of 536.61 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-[2-(3-fluorophenyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 45246861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).