(4R)-4-[3-(cyclopropylmethoxy)propyliminomethyl]-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione

C25H28N2O3 — CID 8822029

IUPAC(4R)-4-[3-(cyclopropylmethoxy)propyliminomethyl]-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione
SMILESCc1ccc(N2C(=O)c3ccccc3[C@H](/C=N/CCCOCC3CC3)C2=O)cc1C
InChIInChI=1S/C25H28N2O3/c1-17-8-11-20(14-18(17)2)27-24(28)22-7-4-3-6-21(22)23(25(27)29)15-26-12-5-13-30-16-19-9-10-19/h3-4,6-8,11,14-15,19,23H,5,9-10,12-13,16H2,1-2H3/b26-15+/t23-/m0/s1
InChIKeyPAXDWDAOSFLRFM-XQQQEEOESA-N
MW404.51 g/mol
LogP4.46
Rot. Bonds8

About (4R)-4-[3-(cyclopropylmethoxy)propyliminomethyl]-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione

(4R)-4-[3-(cyclopropylmethoxy)propyliminomethyl]-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione (PubChem CID 8822029) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is (4R)-4-[3-(cyclopropylmethoxy)propyliminomethyl]-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4R)-4-[3-(cyclopropylmethoxy)propyliminomethyl]-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione
PubChem CID8822029
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name(4R)-4-[3-(cyclopropylmethoxy)propyliminomethyl]-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione
SMILESCc1ccc(N2C(=O)c3ccccc3[C@H](/C=N/CCCOCC3CC3)C2=O)cc1C
InChIInChI=1S/C25H28N2O3/c1-17-8-11-20(14-18(17)2)27-24(28)22-7-4-3-6-21(22)23(25(27)29)15-26-12-5-13-30-16-19-9-10-19/h3-4,6-8,11,14-15,19,23H,5,9-10,12-13,16H2,1-2H3/b26-15+/t23-/m0/s1
InChIKeyPAXDWDAOSFLRFM-XQQQEEOESA-N
XLogP4.46
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-4-[3-(cyclopropylmethoxy)propyliminomethyl]-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of (4R)-4-[3-(cyclopropylmethoxy)propyliminomethyl]-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione (CID 8822029) is (4R)-4-[3-(cyclopropylmethoxy)propyliminomethyl]-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for (4R)-4-[3-(cyclopropylmethoxy)propyliminomethyl]-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for (4R)-4-[3-(cyclopropylmethoxy)propyliminomethyl]-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione is Cc1ccc(N2C(=O)c3ccccc3[C@H](/C=N/CCCOCC3CC3)C2=O)cc1C.
What is the InChIKey of (4R)-4-[3-(cyclopropylmethoxy)propyliminomethyl]-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione?
The InChIKey is PAXDWDAOSFLRFM-XQQQEEOESA-N. The full InChI is InChI=1S/C25H28N2O3/c1-17-8-11-20(14-18(17)2)27-24(28)22-7-4-3-6-21(22)23(25(27)29)15-26-12-5-13-30-16-19-9-10-19/h3-4,6-8,11,14-15,19,23H,5,9-10,12-13,16H2,1-2H3/b26-15+/t23-/m0/s1.
What are the key properties of (4R)-4-[3-(cyclopropylmethoxy)propyliminomethyl]-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione?
(4R)-4-[3-(cyclopropylmethoxy)propyliminomethyl]-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione has a molecular weight of 404.51 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-(cyclopropylmethoxy)propyliminomethyl]-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 8822029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).