(3R)-2-[2-[(4S)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C25H28N4O4 — CID 126418428

IUPAC(3R)-2-[2-[(4S)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCNC(=O)[C@H]1Cc2ccccc2CN1C(=O)C[C@@H]1NC(=O)N(c2ccc(C(C)C)cc2)C1=O
InChIInChI=1S/C25H28N4O4/c1-15(2)16-8-10-19(11-9-16)29-24(32)20(27-25(29)33)13-22(30)28-14-18-7-5-4-6-17(18)12-21(28)23(31)26-3/h4-11,15,20-21H,12-14H2,1-3H3,(H,26,31)(H,27,33)/t20-,21+/m0/s1
InChIKeyPHPGQHAGGKGOAW-LEWJYISDSA-N
MW448.52 g/mol
LogP2.32
Rot. Bonds5

About (3R)-2-[2-[(4S)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-[2-[(4S)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 126418428) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is (3R)-2-[2-[(4S)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-[2-[(4S)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID126418428
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name(3R)-2-[2-[(4S)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCNC(=O)[C@H]1Cc2ccccc2CN1C(=O)C[C@@H]1NC(=O)N(c2ccc(C(C)C)cc2)C1=O
InChIInChI=1S/C25H28N4O4/c1-15(2)16-8-10-19(11-9-16)29-24(32)20(27-25(29)33)13-22(30)28-14-18-7-5-4-6-17(18)12-21(28)23(31)26-3/h4-11,15,20-21H,12-14H2,1-3H3,(H,26,31)(H,27,33)/t20-,21+/m0/s1
InChIKeyPHPGQHAGGKGOAW-LEWJYISDSA-N
XLogP2.32
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-2-[2-[(4S)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

(3S)-2-[2-[(4S)-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 110208202
(3R)-2-[3-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]propanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 126418555
(3R)-2-[2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 126417370
(3S)-2-[(3S)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 124879571
tert-butyl (3S)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 18394404
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4S)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]acetamide
CID 124849127
N-(3-hydroxybutyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 111429312
(3S)-N-methyl-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 136813074
(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
(3S)-2-[3-(1H-indol-5-yl)propanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 138002348
tert-butyl 4-[2-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]piperazine-1-carboxylate
CID 124854382
N-(2-amino-1-cyclopropylethyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 119617937

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[2-[(4S)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-[2-[(4S)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 126418428) is (3R)-2-[2-[(4S)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-[2-[(4S)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-[2-[(4S)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CNC(=O)[C@H]1Cc2ccccc2CN1C(=O)C[C@@H]1NC(=O)N(c2ccc(C(C)C)cc2)C1=O.
What is the InChIKey of (3R)-2-[2-[(4S)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is PHPGQHAGGKGOAW-LEWJYISDSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-15(2)16-8-10-19(11-9-16)29-24(32)20(27-25(29)33)13-22(30)28-14-18-7-5-4-6-17(18)12-21(28)23(31)26-3/h4-11,15,20-21H,12-14H2,1-3H3,(H,26,31)(H,27,33)/t20-,21+/m0/s1.
What are the key properties of (3R)-2-[2-[(4S)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-[2-[(4S)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 448.52 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[2-[(4S)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 126418428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).