N-[3-[(4S)-4-[3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]phenyl]acetamide

C23H30N4O5 — CID 110206841

IUPACN-[3-[(4S)-4-[3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(N2C(=O)N[C@@H](CCC(=O)N3CCC4(O)CCCCC4C3)C2=O)c1
InChIInChI=1S/C23H30N4O5/c1-15(28)24-17-6-4-7-18(13-17)27-21(30)19(25-22(27)31)8-9-20(29)26-12-11-23(32)10-3-2-5-16(23)14-26/h4,6-7,13,16,19,32H,2-3,5,8-12,14H2,1H3,(H,24,28)(H,25,31)/t16?,19-,23?/m0/s1
InChIKeyMWMRVBXNWRUXSA-DWVUQKNYSA-N
MW442.52 g/mol
LogP2.00
Rot. Bonds5

About N-[3-[(4S)-4-[3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]phenyl]acetamide

N-[3-[(4S)-4-[3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]phenyl]acetamide (PubChem CID 110206841) has the molecular formula C23H30N4O5 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[3-[(4S)-4-[3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(4S)-4-[3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]phenyl]acetamide
PubChem CID110206841
Molecular FormulaC23H30N4O5
Molecular Weight442.52 g/mol
Exact Mass442.22
IUPAC NameN-[3-[(4S)-4-[3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(N2C(=O)N[C@@H](CCC(=O)N3CCC4(O)CCCCC4C3)C2=O)c1
InChIInChI=1S/C23H30N4O5/c1-15(28)24-17-6-4-7-18(13-17)27-21(30)19(25-22(27)31)8-9-20(29)26-12-11-23(32)10-3-2-5-16(23)14-26/h4,6-7,13,16,19,32H,2-3,5,8-12,14H2,1H3,(H,24,28)(H,25,31)/t16?,19-,23?/m0/s1
InChIKeyMWMRVBXNWRUXSA-DWVUQKNYSA-N
XLogP2.00
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-[(4S)-4-[3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]phenyl]acetamide with MolForge

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Related Compounds

(5S)-5-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3-(4-propan-2-ylphenyl)imidazolidine-2,4-dione
CID 124878906
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pentane-1,4-dione
CID 81103621
4a-hydroxy-N-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 81103476
3-[(4R)-1-(3-acetamidophenyl)-2,5-dioxoimidazolidin-4-yl]-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]propanamide
CID 124845973
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-(2,5-dimethylpyrrol-1-yl)butan-1-one
CID 110208111
1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-(2,5-dimethylpyrrol-1-yl)hexan-1-one
CID 125427639
(3R)-3-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 99870988
(3R)-3-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 99870989
1-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one
CID 11862558
2-[(4S)-1-(3-acetamidophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetamide
CID 110207168
4-cyclopentyl-4-hydroxy-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 23071820
(3R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenyl-3-pyrrol-1-ylpropan-1-one
CID 124875603

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S)-4-[3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]phenyl]acetamide?
The IUPAC name of N-[3-[(4S)-4-[3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]phenyl]acetamide (CID 110206841) is N-[3-[(4S)-4-[3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[(4S)-4-[3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[(4S)-4-[3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]phenyl]acetamide is CC(=O)Nc1cccc(N2C(=O)N[C@@H](CCC(=O)N3CCC4(O)CCCCC4C3)C2=O)c1.
What is the InChIKey of N-[3-[(4S)-4-[3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]phenyl]acetamide?
The InChIKey is MWMRVBXNWRUXSA-DWVUQKNYSA-N. The full InChI is InChI=1S/C23H30N4O5/c1-15(28)24-17-6-4-7-18(13-17)27-21(30)19(25-22(27)31)8-9-20(29)26-12-11-23(32)10-3-2-5-16(23)14-26/h4,6-7,13,16,19,32H,2-3,5,8-12,14H2,1H3,(H,24,28)(H,25,31)/t16?,19-,23?/m0/s1.
What are the key properties of N-[3-[(4S)-4-[3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]phenyl]acetamide?
N-[3-[(4S)-4-[3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]phenyl]acetamide has a molecular weight of 442.52 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S)-4-[3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 110206841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).