(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imidazolidine-2,4-dione

C24H25N3O7 — CID 75492465

IUPAC(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imidazolidine-2,4-dione
SMILESCOc1cc2c(cc1OC)CN(C(=O)C[C@@H]1NC(=O)N(Cc3ccc4c(c3)OCO4)C1=O)CC2
InChIInChI=1S/C24H25N3O7/c1-31-19-8-15-5-6-26(12-16(15)9-20(19)32-2)22(28)10-17-23(29)27(24(30)25-17)11-14-3-4-18-21(7-14)34-13-33-18/h3-4,7-9,17H,5-6,10-13H2,1-2H3,(H,25,30)/t17-/m0/s1
InChIKeyYOPMSDMHNHPIIV-KRWDZBQOSA-N
MW467.48 g/mol
LogP1.83
Rot. Bonds6

About (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imidazolidine-2,4-dione

(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imidazolidine-2,4-dione (PubChem CID 75492465) has the molecular formula C24H25N3O7 and a molecular weight of 467.48 g/mol. Its IUPAC name is (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imidazolidine-2,4-dione
PubChem CID75492465
Molecular FormulaC24H25N3O7
Molecular Weight467.48 g/mol
Exact Mass467.17
IUPAC Name(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imidazolidine-2,4-dione
SMILESCOc1cc2c(cc1OC)CN(C(=O)C[C@@H]1NC(=O)N(Cc3ccc4c(c3)OCO4)C1=O)CC2
InChIInChI=1S/C24H25N3O7/c1-31-19-8-15-5-6-26(12-16(15)9-20(19)32-2)22(28)10-17-23(29)27(24(30)25-17)11-14-3-4-18-21(7-14)34-13-33-18/h3-4,7-9,17H,5-6,10-13H2,1-2H3,(H,25,30)/t17-/m0/s1
InChIKeyYOPMSDMHNHPIIV-KRWDZBQOSA-N
XLogP1.83
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2-phenylethyl)imidazolidine-2,4-dione
CID 75356598
3-[(3,4-dimethoxyphenyl)methyl]-5-(2-morpholin-4-yl-2-oxoethyl)imidazolidine-2,4-dione
CID 75532001
ethyl 1-[2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]acetyl]piperidine-4-carboxylate
CID 29140144
(5R)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[(2-methoxyphenyl)methyl]imidazolidine-2,4-dione
CID 124863296
(5S)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[(2-methoxyphenyl)methyl]imidazolidine-2,4-dione
CID 91636915
(5S)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]imidazolidine-2,4-dione
CID 91638554
2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[3-(dimethylamino)propyl]acetamide
CID 39349369
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]imidazolidine-2,4-dione
CID 98226439
3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid
CID 51841514
(5R)-5-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(1,3-benzodioxol-5-ylmethyl)imidazolidine-2,4-dione
CID 51829666
N-(1,3-benzodioxol-5-yl)-2-[1-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 75531893
N-(1,3-benzodioxol-5-yl)-2-[(4S)-1-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 71825917

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imidazolidine-2,4-dione (CID 75492465) is (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imidazolidine-2,4-dione is COc1cc2c(cc1OC)CN(C(=O)C[C@@H]1NC(=O)N(Cc3ccc4c(c3)OCO4)C1=O)CC2.
What is the InChIKey of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imidazolidine-2,4-dione?
The InChIKey is YOPMSDMHNHPIIV-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25N3O7/c1-31-19-8-15-5-6-26(12-16(15)9-20(19)32-2)22(28)10-17-23(29)27(24(30)25-17)11-14-3-4-18-21(7-14)34-13-33-18/h3-4,7-9,17H,5-6,10-13H2,1-2H3,(H,25,30)/t17-/m0/s1.
What are the key properties of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imidazolidine-2,4-dione?
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imidazolidine-2,4-dione has a molecular weight of 467.48 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 75492465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).