(5R)-5-benzyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-[(1R)-1-phenylethyl]imidazolidine-2,4-dione

C28H27N3O3 — CID 71550250

IUPAC(5R)-5-benzyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-[(1R)-1-phenylethyl]imidazolidine-2,4-dione
SMILESC[C@H](c1ccccc1)N1C(=O)N[C@](Cc2ccccc2)(C(=O)N2CCc3ccccc3C2)C1=O
InChIInChI=1S/C28H27N3O3/c1-20(22-12-6-3-7-13-22)31-26(33)28(29-27(31)34,18-21-10-4-2-5-11-21)25(32)30-17-16-23-14-8-9-15-24(23)19-30/h2-15,20H,16-19H2,1H3,(H,29,34)/t20-,28-/m1/s1
InChIKeyKGKCCVMCOIHHNJ-PIIWDFAUSA-N
MW453.54 g/mol
LogP3.87
Rot. Bonds5

About (5R)-5-benzyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-[(1R)-1-phenylethyl]imidazolidine-2,4-dione

(5R)-5-benzyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-[(1R)-1-phenylethyl]imidazolidine-2,4-dione (PubChem CID 71550250) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is (5R)-5-benzyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-[(1R)-1-phenylethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-benzyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-[(1R)-1-phenylethyl]imidazolidine-2,4-dione
PubChem CID71550250
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name(5R)-5-benzyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-[(1R)-1-phenylethyl]imidazolidine-2,4-dione
SMILESC[C@H](c1ccccc1)N1C(=O)N[C@](Cc2ccccc2)(C(=O)N2CCc3ccccc3C2)C1=O
InChIInChI=1S/C28H27N3O3/c1-20(22-12-6-3-7-13-22)31-26(33)28(29-27(31)34,18-21-10-4-2-5-11-21)25(32)30-17-16-23-14-8-9-15-24(23)19-30/h2-15,20H,16-19H2,1H3,(H,29,34)/t20-,28-/m1/s1
InChIKeyKGKCCVMCOIHHNJ-PIIWDFAUSA-N
XLogP3.87
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-benzyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-[(1R)-1-phenylethyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-benzyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-[(1R)-1-phenylethyl]imidazolidine-2,4-dione (CID 71550250) is (5R)-5-benzyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-[(1R)-1-phenylethyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-benzyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-[(1R)-1-phenylethyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-benzyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-[(1R)-1-phenylethyl]imidazolidine-2,4-dione is C[C@H](c1ccccc1)N1C(=O)N[C@](Cc2ccccc2)(C(=O)N2CCc3ccccc3C2)C1=O.
What is the InChIKey of (5R)-5-benzyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-[(1R)-1-phenylethyl]imidazolidine-2,4-dione?
The InChIKey is KGKCCVMCOIHHNJ-PIIWDFAUSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-20(22-12-6-3-7-13-22)31-26(33)28(29-27(31)34,18-21-10-4-2-5-11-21)25(32)30-17-16-23-14-8-9-15-24(23)19-30/h2-15,20H,16-19H2,1H3,(H,29,34)/t20-,28-/m1/s1.
What are the key properties of (5R)-5-benzyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-[(1R)-1-phenylethyl]imidazolidine-2,4-dione?
(5R)-5-benzyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-[(1R)-1-phenylethyl]imidazolidine-2,4-dione has a molecular weight of 453.54 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-benzyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-[(1R)-1-phenylethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 71550250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).