(5S)-5-(4-chlorophenyl)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methylimidazolidine-2,4-dione

C22H24ClN3O4 — CID 2470371

IUPAC(5S)-5-(4-chlorophenyl)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methylimidazolidine-2,4-dione
SMILESCOc1cc2c(cc1OC)CN(CN1C(=O)N[C@@](C)(c3ccc(Cl)cc3)C1=O)CC2
InChIInChI=1S/C22H24ClN3O4/c1-22(16-4-6-17(23)7-5-16)20(27)26(21(28)24-22)13-25-9-8-14-10-18(29-2)19(30-3)11-15(14)12-25/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,24,28)/t22-/m0/s1
InChIKeyQYAVODJMRXYMSL-QFIPXVFZSA-N
MW429.90 g/mol
LogP3.14
Rot. Bonds5

About (5S)-5-(4-chlorophenyl)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methylimidazolidine-2,4-dione

(5S)-5-(4-chlorophenyl)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methylimidazolidine-2,4-dione (PubChem CID 2470371) has the molecular formula C22H24ClN3O4 and a molecular weight of 429.90 g/mol. Its IUPAC name is (5S)-5-(4-chlorophenyl)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-(4-chlorophenyl)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methylimidazolidine-2,4-dione
PubChem CID2470371
Molecular FormulaC22H24ClN3O4
Molecular Weight429.90 g/mol
Exact Mass429.15
IUPAC Name(5S)-5-(4-chlorophenyl)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methylimidazolidine-2,4-dione
SMILESCOc1cc2c(cc1OC)CN(CN1C(=O)N[C@@](C)(c3ccc(Cl)cc3)C1=O)CC2
InChIInChI=1S/C22H24ClN3O4/c1-22(16-4-6-17(23)7-5-16)20(27)26(21(28)24-22)13-25-9-8-14-10-18(29-2)19(30-3)11-15(14)12-25/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,24,28)/t22-/m0/s1
InChIKeyQYAVODJMRXYMSL-QFIPXVFZSA-N
XLogP3.14
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3'-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-methoxyspiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 42911193
5-(4-tert-butylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methylimidazolidine-2,4-dione
CID 51166924
3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-(3,4-dimethoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 4882608
3-[(4-chlorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 17458173
(5R)-5-(2,3-dihydro-1H-inden-5-yl)-3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 39968653
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144
(5R)-5-(4-bromophenyl)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-5-methylimidazolidine-2,4-dione
CID 26032202
2-[(4-chloropyrazol-1-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 47807195
2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
CID 46606442
(5S)-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 2455635
(5S)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 2573818
3-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione
CID 16571185

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-chlorophenyl)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5S)-5-(4-chlorophenyl)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methylimidazolidine-2,4-dione (CID 2470371) is (5S)-5-(4-chlorophenyl)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-(4-chlorophenyl)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-(4-chlorophenyl)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methylimidazolidine-2,4-dione is COc1cc2c(cc1OC)CN(CN1C(=O)N[C@@](C)(c3ccc(Cl)cc3)C1=O)CC2.
What is the InChIKey of (5S)-5-(4-chlorophenyl)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is QYAVODJMRXYMSL-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H24ClN3O4/c1-22(16-4-6-17(23)7-5-16)20(27)26(21(28)24-22)13-25-9-8-14-10-18(29-2)19(30-3)11-15(14)12-25/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,24,28)/t22-/m0/s1.
What are the key properties of (5S)-5-(4-chlorophenyl)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methylimidazolidine-2,4-dione?
(5S)-5-(4-chlorophenyl)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 429.90 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-chlorophenyl)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 2470371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).