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

C22H22N4O4 — CID 110208202

IUPAC(3S)-2-[2-[(4S)-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)C[C@@H]1NC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C22H22N4O4/c1-23-20(28)18-11-14-7-5-6-8-15(14)13-25(18)19(27)12-17-21(29)26(22(30)24-17)16-9-3-2-4-10-16/h2-10,17-18H,11-13H2,1H3,(H,23,28)(H,24,30)/t17-,18-/m0/s1
InChIKeyAGNWXZLZMPQYKE-ROUUACIJSA-N
MW406.44 g/mol
LogP1.20
Rot. Bonds4

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

(3S)-2-[2-[(4S)-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 110208202) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is (3S)-2-[2-[(4S)-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[2-[(4S)-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID110208202
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name(3S)-2-[2-[(4S)-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)C[C@@H]1NC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C22H22N4O4/c1-23-20(28)18-11-14-7-5-6-8-15(14)13-25(18)19(27)12-17-21(29)26(22(30)24-17)16-9-3-2-4-10-16/h2-10,17-18H,11-13H2,1H3,(H,23,28)(H,24,30)/t17-,18-/m0/s1
InChIKeyAGNWXZLZMPQYKE-ROUUACIJSA-N
XLogP1.20
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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-[(4S)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 126418428
(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
tert-butyl 4-[2-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]piperazine-1-carboxylate
CID 124854382
(3S)-N-methyl-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 136813074
tert-butyl (3S)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 18394404
(3S)-2-[3-(1H-indol-5-yl)propanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 138002348
(3R)-2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61188864
N-(3-hydroxybutyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 111429312
(3R)-2-[2-(azetidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 64609548
methyl 3-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]propanoate
CID 164674956
methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2465943

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-[(4S)-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[2-[(4S)-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 110208202) is (3S)-2-[2-[(4S)-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[2-[(4S)-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[2-[(4S)-2,5-dioxo-1-phenylimidazolidin-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(c2ccccc2)C1=O.
What is the InChIKey of (3S)-2-[2-[(4S)-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is AGNWXZLZMPQYKE-ROUUACIJSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-23-20(28)18-11-14-7-5-6-8-15(14)13-25(18)19(27)12-17-21(29)26(22(30)24-17)16-9-3-2-4-10-16/h2-10,17-18H,11-13H2,1H3,(H,23,28)(H,24,30)/t17-,18-/m0/s1.
What are the key properties of (3S)-2-[2-[(4S)-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[2-[(4S)-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 406.44 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-[(4S)-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 110208202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).