2-tert-butyl-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione

C19H21N3O2 — CID 166098636

IUPAC2-tert-butyl-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione
SMILESCC(C)(C)C1CC2(C1)NC(=O)N(c1cncc3ccccc13)C2=O
InChIInChI=1S/C19H21N3O2/c1-18(2,3)13-8-19(9-13)16(23)22(17(24)21-19)15-11-20-10-12-6-4-5-7-14(12)15/h4-7,10-11,13H,8-9H2,1-3H3,(H,21,24)
InChIKeyMFAGBOFQNNFTHG-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.49
Rot. Bonds1

About 2-tert-butyl-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione

2-tert-butyl-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione (PubChem CID 166098636) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-tert-butyl-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione.

Molecular Properties

Compound Name2-tert-butyl-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione
PubChem CID166098636
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name2-tert-butyl-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione
SMILESCC(C)(C)C1CC2(C1)NC(=O)N(c1cncc3ccccc13)C2=O
InChIInChI=1S/C19H21N3O2/c1-18(2,3)13-8-19(9-13)16(23)22(17(24)21-19)15-11-20-10-12-6-4-5-7-14(12)15/h4-7,10-11,13H,8-9H2,1-3H3,(H,21,24)
InChIKeyMFAGBOFQNNFTHG-UHFFFAOYSA-N
XLogP3.49
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione?
The IUPAC name of 2-tert-butyl-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione (CID 166098636) is 2-tert-butyl-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione.
What is the SMILES notation for 2-tert-butyl-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione?
The canonical SMILES for 2-tert-butyl-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione is CC(C)(C)C1CC2(C1)NC(=O)N(c1cncc3ccccc13)C2=O.
What is the InChIKey of 2-tert-butyl-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione?
The InChIKey is MFAGBOFQNNFTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-18(2,3)13-8-19(9-13)16(23)22(17(24)21-19)15-11-20-10-12-6-4-5-7-14(12)15/h4-7,10-11,13H,8-9H2,1-3H3,(H,21,24).
What are the key properties of 2-tert-butyl-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione?
2-tert-butyl-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione has a molecular weight of 323.40 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione is sourced from PubChem (CID 166098636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).