N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-1-(pyridin-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide

C27H24N4O3 — CID 110562439

IUPACN-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-1-(pyridin-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=C(N3CCc4ccccc4C3)C(=O)N(Cc3ccccn3)C2=O)cc1
InChIInChI=1S/C27H24N4O3/c1-18(32)29-22-11-9-20(10-12-22)24-25(30-15-13-19-6-2-3-7-21(19)16-30)27(34)31(26(24)33)17-23-8-4-5-14-28-23/h2-12,14H,13,15-17H2,1H3,(H,29,32)
InChIKeyVFWZDSSMFCPWKE-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.38
Rot. Bonds5

About N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-1-(pyridin-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide

N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-1-(pyridin-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide (PubChem CID 110562439) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-1-(pyridin-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-1-(pyridin-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide
PubChem CID110562439
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC NameN-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-1-(pyridin-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=C(N3CCc4ccccc4C3)C(=O)N(Cc3ccccn3)C2=O)cc1
InChIInChI=1S/C27H24N4O3/c1-18(32)29-22-11-9-20(10-12-22)24-25(30-15-13-19-6-2-3-7-21(19)16-30)27(34)31(26(24)33)17-23-8-4-5-14-28-23/h2-12,14H,13,15-17H2,1H3,(H,29,32)
InChIKeyVFWZDSSMFCPWKE-UHFFFAOYSA-N
XLogP3.38
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110546385
N-[4-[4-(2,6-dimethylmorpholin-4-yl)-2,5-dioxo-1-(pyridin-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide
CID 110562441
N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-1-pentylpyrrol-3-yl]phenyl]acetamide
CID 110562551
N-[4-[4-(2-hydroxyethylsulfanyl)-2,5-dioxo-1-(pyridin-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide
CID 110562461
N-[4-[1-methyl-2,5-dioxo-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrol-3-yl]phenyl]acetamide
CID 110562700
3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110572162
3-(2,3-dihydroindol-1-yl)-4-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110556081
N-[4-[2,5-dioxo-4-piperidin-1-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]phenyl]acetamide
CID 110562490
3-morpholin-4-yl-4-phenyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110559143
3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110572184
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110546284
3-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110543503

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-1-(pyridin-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-1-(pyridin-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide (CID 110562439) is N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-1-(pyridin-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-1-(pyridin-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-1-(pyridin-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide is CC(=O)Nc1ccc(C2=C(N3CCc4ccccc4C3)C(=O)N(Cc3ccccn3)C2=O)cc1.
What is the InChIKey of N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-1-(pyridin-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide?
The InChIKey is VFWZDSSMFCPWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-18(32)29-22-11-9-20(10-12-22)24-25(30-15-13-19-6-2-3-7-21(19)16-30)27(34)31(26(24)33)17-23-8-4-5-14-28-23/h2-12,14H,13,15-17H2,1H3,(H,29,32).
What are the key properties of N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-1-(pyridin-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide?
N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-1-(pyridin-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide has a molecular weight of 452.51 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-1-(pyridin-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide is sourced from PubChem (CID 110562439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).