(4R)-2-(2-methoxyphenyl)-4-(3-morpholin-4-ium-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione

C24H28N3O4+ — CID 9125754

IUPAC(4R)-2-(2-methoxyphenyl)-4-(3-morpholin-4-ium-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione
SMILESCOc1ccccc1N1C(=O)c2ccccc2[C@H](/C=N/CCC[NH+]2CCOCC2)C1=O
InChIInChI=1S/C24H27N3O4/c1-30-22-10-5-4-9-21(22)27-23(28)19-8-3-2-7-18(19)20(24(27)29)17-25-11-6-12-26-13-15-31-16-14-26/h2-5,7-10,17,20H,6,11-16H2,1H3/p+1/b25-17+/t20-/m0/s1
InChIKeyYMQYNMWEMHYXGZ-SVVBGHPLSA-O
MW422.51 g/mol
LogP1.34
Rot. Bonds7

About (4R)-2-(2-methoxyphenyl)-4-(3-morpholin-4-ium-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione

(4R)-2-(2-methoxyphenyl)-4-(3-morpholin-4-ium-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione (PubChem CID 9125754) has the molecular formula C24H28N3O4+ and a molecular weight of 422.51 g/mol. Its IUPAC name is (4R)-2-(2-methoxyphenyl)-4-(3-morpholin-4-ium-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4R)-2-(2-methoxyphenyl)-4-(3-morpholin-4-ium-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione
PubChem CID9125754
Molecular FormulaC24H28N3O4+
Molecular Weight422.51 g/mol
Exact Mass422.21
IUPAC Name(4R)-2-(2-methoxyphenyl)-4-(3-morpholin-4-ium-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione
SMILESCOc1ccccc1N1C(=O)c2ccccc2[C@H](/C=N/CCC[NH+]2CCOCC2)C1=O
InChIInChI=1S/C24H27N3O4/c1-30-22-10-5-4-9-21(22)27-23(28)19-8-3-2-7-18(19)20(24(27)29)17-25-11-6-12-26-13-15-31-16-14-26/h2-5,7-10,17,20H,6,11-16H2,1H3/p+1/b25-17+/t20-/m0/s1
InChIKeyYMQYNMWEMHYXGZ-SVVBGHPLSA-O
XLogP1.34
TPSA72.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-(2-methoxyphenyl)-4-(3-morpholin-4-ium-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of (4R)-2-(2-methoxyphenyl)-4-(3-morpholin-4-ium-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione (CID 9125754) is (4R)-2-(2-methoxyphenyl)-4-(3-morpholin-4-ium-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for (4R)-2-(2-methoxyphenyl)-4-(3-morpholin-4-ium-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for (4R)-2-(2-methoxyphenyl)-4-(3-morpholin-4-ium-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione is COc1ccccc1N1C(=O)c2ccccc2[C@H](/C=N/CCC[NH+]2CCOCC2)C1=O.
What is the InChIKey of (4R)-2-(2-methoxyphenyl)-4-(3-morpholin-4-ium-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione?
The InChIKey is YMQYNMWEMHYXGZ-SVVBGHPLSA-O. The full InChI is InChI=1S/C24H27N3O4/c1-30-22-10-5-4-9-21(22)27-23(28)19-8-3-2-7-18(19)20(24(27)29)17-25-11-6-12-26-13-15-31-16-14-26/h2-5,7-10,17,20H,6,11-16H2,1H3/p+1/b25-17+/t20-/m0/s1.
What are the key properties of (4R)-2-(2-methoxyphenyl)-4-(3-morpholin-4-ium-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione?
(4R)-2-(2-methoxyphenyl)-4-(3-morpholin-4-ium-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione has a molecular weight of 422.51 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(2-methoxyphenyl)-4-(3-morpholin-4-ium-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 9125754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).