2-propan-2-yl-4-prop-2-enyl-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one

C22H28N4O3S — CID 83280048

IUPAC2-propan-2-yl-4-prop-2-enyl-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESC=CCN1C(=O)C(C(C)C)NC12CCN(S(=O)(=O)c1cccc3cccnc13)CC2
InChIInChI=1S/C22H28N4O3S/c1-4-13-26-21(27)19(16(2)3)24-22(26)10-14-25(15-11-22)30(28,29)18-9-5-7-17-8-6-12-23-20(17)18/h4-9,12,16,19,24H,1,10-11,13-15H2,2-3H3
InChIKeyDFNGNJQCTROCKA-UHFFFAOYSA-N
MW428.56 g/mol
LogP2.36
Rot. Bonds5

About 2-propan-2-yl-4-prop-2-enyl-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one

2-propan-2-yl-4-prop-2-enyl-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 83280048) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-propan-2-yl-4-prop-2-enyl-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2-propan-2-yl-4-prop-2-enyl-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID83280048
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name2-propan-2-yl-4-prop-2-enyl-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESC=CCN1C(=O)C(C(C)C)NC12CCN(S(=O)(=O)c1cccc3cccnc13)CC2
InChIInChI=1S/C22H28N4O3S/c1-4-13-26-21(27)19(16(2)3)24-22(26)10-14-25(15-11-22)30(28,29)18-9-5-7-17-8-6-12-23-20(17)18/h4-9,12,16,19,24H,1,10-11,13-15H2,2-3H3
InChIKeyDFNGNJQCTROCKA-UHFFFAOYSA-N
XLogP2.36
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4-prop-2-enyl-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of 2-propan-2-yl-4-prop-2-enyl-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one (CID 83280048) is 2-propan-2-yl-4-prop-2-enyl-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for 2-propan-2-yl-4-prop-2-enyl-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for 2-propan-2-yl-4-prop-2-enyl-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one is C=CCN1C(=O)C(C(C)C)NC12CCN(S(=O)(=O)c1cccc3cccnc13)CC2.
What is the InChIKey of 2-propan-2-yl-4-prop-2-enyl-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is DFNGNJQCTROCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-4-13-26-21(27)19(16(2)3)24-22(26)10-14-25(15-11-22)30(28,29)18-9-5-7-17-8-6-12-23-20(17)18/h4-9,12,16,19,24H,1,10-11,13-15H2,2-3H3.
What are the key properties of 2-propan-2-yl-4-prop-2-enyl-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one?
2-propan-2-yl-4-prop-2-enyl-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 428.56 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4-prop-2-enyl-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 83280048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).