4-[(3R)-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(quinolin-3-ylmethyl)isoindole-1,3-dione

C33H31N5O5 — CID 98343818

IUPAC4-[(3R)-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(quinolin-3-ylmethyl)isoindole-1,3-dione
SMILESO=C(c1ccco1)N1CCN(C(=O)[C@@H]2CCCN(c3cccc4c3C(=O)N(Cc3cnc5ccccc5c3)C4=O)C2)CC1
InChIInChI=1S/C33H31N5O5/c39-30(35-13-15-36(16-14-35)32(41)28-11-5-17-43-28)24-7-4-12-37(21-24)27-10-3-8-25-29(27)33(42)38(31(25)40)20-22-18-23-6-1-2-9-26(23)34-19-22/h1-3,5-6,8-11,17-19,24H,4,7,12-16,20-21H2/t24-/m1/s1
InChIKeyFCDBMBMUMDXZGG-XMMPIXPASA-N
MW577.64 g/mol
LogP3.83
Rot. Bonds5

About 4-[(3R)-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(quinolin-3-ylmethyl)isoindole-1,3-dione

4-[(3R)-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(quinolin-3-ylmethyl)isoindole-1,3-dione (PubChem CID 98343818) has the molecular formula C33H31N5O5 and a molecular weight of 577.64 g/mol. Its IUPAC name is 4-[(3R)-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(quinolin-3-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[(3R)-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(quinolin-3-ylmethyl)isoindole-1,3-dione
PubChem CID98343818
Molecular FormulaC33H31N5O5
Molecular Weight577.64 g/mol
Exact Mass577.23
IUPAC Name4-[(3R)-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(quinolin-3-ylmethyl)isoindole-1,3-dione
SMILESO=C(c1ccco1)N1CCN(C(=O)[C@@H]2CCCN(c3cccc4c3C(=O)N(Cc3cnc5ccccc5c3)C4=O)C2)CC1
InChIInChI=1S/C33H31N5O5/c39-30(35-13-15-36(16-14-35)32(41)28-11-5-17-43-28)24-7-4-12-37(21-24)27-10-3-8-25-29(27)33(42)38(31(25)40)20-22-18-23-6-1-2-9-26(23)34-19-22/h1-3,5-6,8-11,17-19,24H,4,7,12-16,20-21H2/t24-/m1/s1
InChIKeyFCDBMBMUMDXZGG-XMMPIXPASA-N
XLogP3.83
TPSA107.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.64
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 45169680
2-(1-benzothiophen-2-ylmethyl)-4-[(3S)-3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 26345939
4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
CID 56859365
2-(1,3-benzothiazol-2-ylmethyl)-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 45187792
1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-[2-(3-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 45246861
4-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]isoindole-1,3-dione
CID 42172121
2-[[(2R)-oxolan-2-yl]methyl]-4-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 125163023
4-[(3S)-3-[(3R)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione
CID 26353798
4-[3-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione
CID 45213895
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 45223475
(3R)-N,N-diethyl-1-[(3R)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxamide
CID 125162280
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

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(quinolin-3-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 4-[(3R)-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(quinolin-3-ylmethyl)isoindole-1,3-dione (CID 98343818) is 4-[(3R)-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(quinolin-3-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 4-[(3R)-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(quinolin-3-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 4-[(3R)-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(quinolin-3-ylmethyl)isoindole-1,3-dione is O=C(c1ccco1)N1CCN(C(=O)[C@@H]2CCCN(c3cccc4c3C(=O)N(Cc3cnc5ccccc5c3)C4=O)C2)CC1.
What is the InChIKey of 4-[(3R)-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(quinolin-3-ylmethyl)isoindole-1,3-dione?
The InChIKey is FCDBMBMUMDXZGG-XMMPIXPASA-N. The full InChI is InChI=1S/C33H31N5O5/c39-30(35-13-15-36(16-14-35)32(41)28-11-5-17-43-28)24-7-4-12-37(21-24)27-10-3-8-25-29(27)33(42)38(31(25)40)20-22-18-23-6-1-2-9-26(23)34-19-22/h1-3,5-6,8-11,17-19,24H,4,7,12-16,20-21H2/t24-/m1/s1.
What are the key properties of 4-[(3R)-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(quinolin-3-ylmethyl)isoindole-1,3-dione?
4-[(3R)-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(quinolin-3-ylmethyl)isoindole-1,3-dione has a molecular weight of 577.64 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(quinolin-3-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 98343818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).