3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1-[(2-methylphenyl)methyl]-4aH-quinazolin-1-ium-2,4-dione

C28H28N3O3+ — CID 75185727

IUPAC3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1-[(2-methylphenyl)methyl]-4aH-quinazolin-1-ium-2,4-dione
SMILESCc1ccccc1C[N+]1=C2C=CC=CC2C(=O)N(CCC(=O)N2CCc3ccccc3C2)C1=O
InChIInChI=1S/C28H28N3O3/c1-20-8-2-3-10-22(20)19-31-25-13-7-6-12-24(25)27(33)30(28(31)34)17-15-26(32)29-16-14-21-9-4-5-11-23(21)18-29/h2-13,24H,14-19H2,1H3/q+1
InChIKeyGPVHBDNNQVKCKP-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.63
Rot. Bonds5

About 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1-[(2-methylphenyl)methyl]-4aH-quinazolin-1-ium-2,4-dione

3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1-[(2-methylphenyl)methyl]-4aH-quinazolin-1-ium-2,4-dione (PubChem CID 75185727) has the molecular formula C28H28N3O3+ and a molecular weight of 454.55 g/mol. Its IUPAC name is 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1-[(2-methylphenyl)methyl]-4aH-quinazolin-1-ium-2,4-dione.

Molecular Properties

Compound Name3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1-[(2-methylphenyl)methyl]-4aH-quinazolin-1-ium-2,4-dione
PubChem CID75185727
Molecular FormulaC28H28N3O3+
Molecular Weight454.55 g/mol
Exact Mass454.21
IUPAC Name3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1-[(2-methylphenyl)methyl]-4aH-quinazolin-1-ium-2,4-dione
SMILESCc1ccccc1C[N+]1=C2C=CC=CC2C(=O)N(CCC(=O)N2CCc3ccccc3C2)C1=O
InChIInChI=1S/C28H28N3O3/c1-20-8-2-3-10-22(20)19-31-25-13-7-6-12-24(25)27(33)30(28(31)34)17-15-26(32)29-16-14-21-9-4-5-11-23(21)18-29/h2-13,24H,14-19H2,1H3/q+1
InChIKeyGPVHBDNNQVKCKP-UHFFFAOYSA-N
XLogP3.63
TPSA60.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4aH-quinazoline-2,4-dione
CID 78327661
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrrolidine-2,5-dione
CID 18108216
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4017135
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methylphenyl)methylamino]propan-1-one
CID 109019258
3-(3-chlorophenyl)-1-[(2-methylphenyl)methyl]-4aH-quinazolin-1-ium-2,4-dione
CID 73370467
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110852332
3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-[(2-methylphenyl)methyl]quinazoline-2,4-dione
CID 155899884
N-[(2-chlorophenyl)methyl]-5-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-quinazolin-1-ium-3-yl]pentanamide
CID 73328961
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-1-ylpropan-1-one
CID 110688293
3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4aH-quinazoline-2,4-dione
CID 78312698
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-1-one
CID 3172857

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1-[(2-methylphenyl)methyl]-4aH-quinazolin-1-ium-2,4-dione?
The IUPAC name of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1-[(2-methylphenyl)methyl]-4aH-quinazolin-1-ium-2,4-dione (CID 75185727) is 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1-[(2-methylphenyl)methyl]-4aH-quinazolin-1-ium-2,4-dione.
What is the SMILES notation for 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1-[(2-methylphenyl)methyl]-4aH-quinazolin-1-ium-2,4-dione?
The canonical SMILES for 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1-[(2-methylphenyl)methyl]-4aH-quinazolin-1-ium-2,4-dione is Cc1ccccc1C[N+]1=C2C=CC=CC2C(=O)N(CCC(=O)N2CCc3ccccc3C2)C1=O.
What is the InChIKey of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1-[(2-methylphenyl)methyl]-4aH-quinazolin-1-ium-2,4-dione?
The InChIKey is GPVHBDNNQVKCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N3O3/c1-20-8-2-3-10-22(20)19-31-25-13-7-6-12-24(25)27(33)30(28(31)34)17-15-26(32)29-16-14-21-9-4-5-11-23(21)18-29/h2-13,24H,14-19H2,1H3/q+1.
What are the key properties of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1-[(2-methylphenyl)methyl]-4aH-quinazolin-1-ium-2,4-dione?
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1-[(2-methylphenyl)methyl]-4aH-quinazolin-1-ium-2,4-dione has a molecular weight of 454.55 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1-[(2-methylphenyl)methyl]-4aH-quinazolin-1-ium-2,4-dione is sourced from PubChem (CID 75185727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).