acetylene;N-carbamoyl-2-[4-(4-hydroxypiperidin-4-yl)phenyl]acetamide;ethane;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one

C28H37FN4O5 — CID 143990795

IUPACacetylene;N-carbamoyl-2-[4-(4-hydroxypiperidin-4-yl)phenyl]acetamide;ethane;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one
SMILESC#C.CC.COc1ccc2c(c1F)C(=O)N(C)C2.NC(=O)NC(=O)Cc1ccc(C2(O)CCNCC2)cc1
InChIInChI=1S/C14H19N3O3.C10H10FNO2.C2H6.C2H2/c15-13(19)17-12(18)9-10-1-3-11(4-2-10)14(20)5-7-16-8-6-14;1-12-5-6-3-4-7(14-2)9(11)8(6)10(12)13;2*1-2/h1-4,16,20H,5-9H2,(H3,15,17,18,19);3-4H,5H2,1-2H3;1-2H3;1-2H
InChIKeySSSPNQOGFZCTGO-UHFFFAOYSA-N
MW528.63 g/mol
LogP2.69
Rot. Bonds4

About acetylene;N-carbamoyl-2-[4-(4-hydroxypiperidin-4-yl)phenyl]acetamide;ethane;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one

acetylene;N-carbamoyl-2-[4-(4-hydroxypiperidin-4-yl)phenyl]acetamide;ethane;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one (PubChem CID 143990795) has the molecular formula C28H37FN4O5 and a molecular weight of 528.63 g/mol. Its IUPAC name is acetylene;N-carbamoyl-2-[4-(4-hydroxypiperidin-4-yl)phenyl]acetamide;ethane;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Nameacetylene;N-carbamoyl-2-[4-(4-hydroxypiperidin-4-yl)phenyl]acetamide;ethane;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one
PubChem CID143990795
Molecular FormulaC28H37FN4O5
Molecular Weight528.63 g/mol
Exact Mass528.27
IUPAC Nameacetylene;N-carbamoyl-2-[4-(4-hydroxypiperidin-4-yl)phenyl]acetamide;ethane;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one
SMILESC#C.CC.COc1ccc2c(c1F)C(=O)N(C)C2.NC(=O)NC(=O)Cc1ccc(C2(O)CCNCC2)cc1
InChIInChI=1S/C14H19N3O3.C10H10FNO2.C2H6.C2H2/c15-13(19)17-12(18)9-10-1-3-11(4-2-10)14(20)5-7-16-8-6-14;1-12-5-6-3-4-7(14-2)9(11)8(6)10(12)13;2*1-2/h1-4,16,20H,5-9H2,(H3,15,17,18,19);3-4H,5H2,1-2H3;1-2H3;1-2H
InChIKeySSSPNQOGFZCTGO-UHFFFAOYSA-N
XLogP2.69
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze acetylene;N-carbamoyl-2-[4-(4-hydroxypiperidin-4-yl)phenyl]acetamide;ethane;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-fluorophenyl)-N-[2-[4-hydroxy-4-(4-methoxyphenyl)piperidin-1-yl]ethyl]acetamide
CID 16673348
acetylene;5-[4-ethenyl-5-(2-methyliminoethyl)furan-2-yl]imidazolidine-2,4-dione;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one
CID 143989146
3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 91842375
7-methoxy-2-methyl-3H-isoindol-1-one
CID 84717848
4-(4-benzylphenyl)piperidin-4-ol
CID 15057300
4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazine-2,6-dione
CID 66083020
(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(4-hydroxypiperidin-4-yl)phenyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(4-hydroxypiperidin-4-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione
CID 158962880
2-(4-fluorophenyl)-N-[(1-hydroxy-5,6-dimethoxy-2,3-dihydroinden-1-yl)methyl]acetamide
CID 110294576
2-(4-fluorophenyl)-N-[2-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]ethyl]acetamide
CID 46965115
2-(3-fluoro-4-methoxyphenyl)-1-(3-methylpyrrolidin-3-yl)ethanone
CID 116569863
N-[(3,4-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119674836
4-amino-2-[2-(4-fluorophenyl)ethyl]-7-methoxy-3H-isoindol-1-one
CID 11077439

Frequently Asked Questions

What is the IUPAC name of acetylene;N-carbamoyl-2-[4-(4-hydroxypiperidin-4-yl)phenyl]acetamide;ethane;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one?
The IUPAC name of acetylene;N-carbamoyl-2-[4-(4-hydroxypiperidin-4-yl)phenyl]acetamide;ethane;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one (CID 143990795) is acetylene;N-carbamoyl-2-[4-(4-hydroxypiperidin-4-yl)phenyl]acetamide;ethane;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for acetylene;N-carbamoyl-2-[4-(4-hydroxypiperidin-4-yl)phenyl]acetamide;ethane;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one?
The canonical SMILES for acetylene;N-carbamoyl-2-[4-(4-hydroxypiperidin-4-yl)phenyl]acetamide;ethane;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one is C#C.CC.COc1ccc2c(c1F)C(=O)N(C)C2.NC(=O)NC(=O)Cc1ccc(C2(O)CCNCC2)cc1.
What is the InChIKey of acetylene;N-carbamoyl-2-[4-(4-hydroxypiperidin-4-yl)phenyl]acetamide;ethane;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one?
The InChIKey is SSSPNQOGFZCTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3.C10H10FNO2.C2H6.C2H2/c15-13(19)17-12(18)9-10-1-3-11(4-2-10)14(20)5-7-16-8-6-14;1-12-5-6-3-4-7(14-2)9(11)8(6)10(12)13;2*1-2/h1-4,16,20H,5-9H2,(H3,15,17,18,19);3-4H,5H2,1-2H3;1-2H3;1-2H.
What are the key properties of acetylene;N-carbamoyl-2-[4-(4-hydroxypiperidin-4-yl)phenyl]acetamide;ethane;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one?
acetylene;N-carbamoyl-2-[4-(4-hydroxypiperidin-4-yl)phenyl]acetamide;ethane;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one has a molecular weight of 528.63 g/mol, XLogP of 2.69, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;N-carbamoyl-2-[4-(4-hydroxypiperidin-4-yl)phenyl]acetamide;ethane;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 143990795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).