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

C25H31N3O2 — CID 9312233

IUPAC(4R)-4-[3-(tert-butylamino)propyliminomethyl]-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione
SMILESCc1ccc(N2C(=O)c3ccccc3[C@H](/C=N/CCCNC(C)(C)C)C2=O)cc1C
InChIInChI=1S/C25H31N3O2/c1-17-11-12-19(15-18(17)2)28-23(29)21-10-7-6-9-20(21)22(24(28)30)16-26-13-8-14-27-25(3,4)5/h6-7,9-12,15-16,22,27H,8,13-14H2,1-5H3/b26-16+/t22-/m0/s1
InChIKeyKXWZAKKUXDERJD-SYOQMXFQSA-N
MW405.54 g/mol
LogP4.42
Rot. Bonds6

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

(4R)-4-[3-(tert-butylamino)propyliminomethyl]-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione (PubChem CID 9312233) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is (4R)-4-[3-(tert-butylamino)propyliminomethyl]-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4R)-4-[3-(tert-butylamino)propyliminomethyl]-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione
PubChem CID9312233
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name(4R)-4-[3-(tert-butylamino)propyliminomethyl]-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione
SMILESCc1ccc(N2C(=O)c3ccccc3[C@H](/C=N/CCCNC(C)(C)C)C2=O)cc1C
InChIInChI=1S/C25H31N3O2/c1-17-11-12-19(15-18(17)2)28-23(29)21-10-7-6-9-20(21)22(24(28)30)16-26-13-8-14-27-25(3,4)5/h6-7,9-12,15-16,22,27H,8,13-14H2,1-5H3/b26-16+/t22-/m0/s1
InChIKeyKXWZAKKUXDERJD-SYOQMXFQSA-N
XLogP4.42
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.42
H-Bond Donors ≤ 51
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-(tert-butylamino)propyliminomethyl]-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of (4R)-4-[3-(tert-butylamino)propyliminomethyl]-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione (CID 9312233) is (4R)-4-[3-(tert-butylamino)propyliminomethyl]-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for (4R)-4-[3-(tert-butylamino)propyliminomethyl]-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for (4R)-4-[3-(tert-butylamino)propyliminomethyl]-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione is Cc1ccc(N2C(=O)c3ccccc3[C@H](/C=N/CCCNC(C)(C)C)C2=O)cc1C.
What is the InChIKey of (4R)-4-[3-(tert-butylamino)propyliminomethyl]-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione?
The InChIKey is KXWZAKKUXDERJD-SYOQMXFQSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-17-11-12-19(15-18(17)2)28-23(29)21-10-7-6-9-20(21)22(24(28)30)16-26-13-8-14-27-25(3,4)5/h6-7,9-12,15-16,22,27H,8,13-14H2,1-5H3/b26-16+/t22-/m0/s1.
What are the key properties of (4R)-4-[3-(tert-butylamino)propyliminomethyl]-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione?
(4R)-4-[3-(tert-butylamino)propyliminomethyl]-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione has a molecular weight of 405.54 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-(tert-butylamino)propyliminomethyl]-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 9312233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).