1'-(3,3-dimethylbutyl)-4'-hydroxy-3'-[6-(methylsulfanylamino)-1,4-dihydro-1,4-benzazaphosphinin-2-yl]spiro[bicyclo[2.2.1]heptane-2,5'-pyrrole]-2'-one

C25H34N3O2PS — CID 163972802

IUPAC1'-(3,3-dimethylbutyl)-4'-hydroxy-3'-[6-(methylsulfanylamino)-1,4-dihydro-1,4-benzazaphosphinin-2-yl]spiro[bicyclo[2.2.1]heptane-2,5'-pyrrole]-2'-one
SMILESCSNc1ccc2c(c1)PC=C(C1=C(O)C3(CC4CCC3C4)N(CCC(C)(C)C)C1=O)N2
InChIInChI=1S/C25H34N3O2PS/c1-24(2,3)9-10-28-23(30)21(22(29)25(28)13-15-5-6-16(25)11-15)19-14-31-20-12-17(27-32-4)7-8-18(20)26-19/h7-8,12,14-16,26-27,29,31H,5-6,9-11,13H2,1-4H3
InChIKeySRMWLWFJSKJSMQ-UHFFFAOYSA-N
MW471.61 g/mol
LogP5.60
Rot. Bonds5

About 1'-(3,3-dimethylbutyl)-4'-hydroxy-3'-[6-(methylsulfanylamino)-1,4-dihydro-1,4-benzazaphosphinin-2-yl]spiro[bicyclo[2.2.1]heptane-2,5'-pyrrole]-2'-one

1'-(3,3-dimethylbutyl)-4'-hydroxy-3'-[6-(methylsulfanylamino)-1,4-dihydro-1,4-benzazaphosphinin-2-yl]spiro[bicyclo[2.2.1]heptane-2,5'-pyrrole]-2'-one (PubChem CID 163972802) has the molecular formula C25H34N3O2PS and a molecular weight of 471.61 g/mol. Its IUPAC name is 1'-(3,3-dimethylbutyl)-4'-hydroxy-3'-[6-(methylsulfanylamino)-1,4-dihydro-1,4-benzazaphosphinin-2-yl]spiro[bicyclo[2.2.1]heptane-2,5'-pyrrole]-2'-one.

Molecular Properties

Compound Name1'-(3,3-dimethylbutyl)-4'-hydroxy-3'-[6-(methylsulfanylamino)-1,4-dihydro-1,4-benzazaphosphinin-2-yl]spiro[bicyclo[2.2.1]heptane-2,5'-pyrrole]-2'-one
PubChem CID163972802
Molecular FormulaC25H34N3O2PS
Molecular Weight471.61 g/mol
Exact Mass471.21
IUPAC Name1'-(3,3-dimethylbutyl)-4'-hydroxy-3'-[6-(methylsulfanylamino)-1,4-dihydro-1,4-benzazaphosphinin-2-yl]spiro[bicyclo[2.2.1]heptane-2,5'-pyrrole]-2'-one
SMILESCSNc1ccc2c(c1)PC=C(C1=C(O)C3(CC4CCC3C4)N(CCC(C)(C)C)C1=O)N2
InChIInChI=1S/C25H34N3O2PS/c1-24(2,3)9-10-28-23(30)21(22(29)25(28)13-15-5-6-16(25)11-15)19-14-31-20-12-17(27-32-4)7-8-18(20)26-19/h7-8,12,14-16,26-27,29,31H,5-6,9-11,13H2,1-4H3
InChIKeySRMWLWFJSKJSMQ-UHFFFAOYSA-N
XLogP5.60
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.61
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1'-(3,3-dimethylbutyl)-4'-hydroxy-3'-[6-(methylsulfanylamino)-1,4-dihydro-1,4-benzazaphosphinin-2-yl]spiro[bicyclo[2.2.1]heptane-2,5'-pyrrole]-2'-one?
The IUPAC name of 1'-(3,3-dimethylbutyl)-4'-hydroxy-3'-[6-(methylsulfanylamino)-1,4-dihydro-1,4-benzazaphosphinin-2-yl]spiro[bicyclo[2.2.1]heptane-2,5'-pyrrole]-2'-one (CID 163972802) is 1'-(3,3-dimethylbutyl)-4'-hydroxy-3'-[6-(methylsulfanylamino)-1,4-dihydro-1,4-benzazaphosphinin-2-yl]spiro[bicyclo[2.2.1]heptane-2,5'-pyrrole]-2'-one.
What is the SMILES notation for 1'-(3,3-dimethylbutyl)-4'-hydroxy-3'-[6-(methylsulfanylamino)-1,4-dihydro-1,4-benzazaphosphinin-2-yl]spiro[bicyclo[2.2.1]heptane-2,5'-pyrrole]-2'-one?
The canonical SMILES for 1'-(3,3-dimethylbutyl)-4'-hydroxy-3'-[6-(methylsulfanylamino)-1,4-dihydro-1,4-benzazaphosphinin-2-yl]spiro[bicyclo[2.2.1]heptane-2,5'-pyrrole]-2'-one is CSNc1ccc2c(c1)PC=C(C1=C(O)C3(CC4CCC3C4)N(CCC(C)(C)C)C1=O)N2.
What is the InChIKey of 1'-(3,3-dimethylbutyl)-4'-hydroxy-3'-[6-(methylsulfanylamino)-1,4-dihydro-1,4-benzazaphosphinin-2-yl]spiro[bicyclo[2.2.1]heptane-2,5'-pyrrole]-2'-one?
The InChIKey is SRMWLWFJSKJSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N3O2PS/c1-24(2,3)9-10-28-23(30)21(22(29)25(28)13-15-5-6-16(25)11-15)19-14-31-20-12-17(27-32-4)7-8-18(20)26-19/h7-8,12,14-16,26-27,29,31H,5-6,9-11,13H2,1-4H3.
What are the key properties of 1'-(3,3-dimethylbutyl)-4'-hydroxy-3'-[6-(methylsulfanylamino)-1,4-dihydro-1,4-benzazaphosphinin-2-yl]spiro[bicyclo[2.2.1]heptane-2,5'-pyrrole]-2'-one?
1'-(3,3-dimethylbutyl)-4'-hydroxy-3'-[6-(methylsulfanylamino)-1,4-dihydro-1,4-benzazaphosphinin-2-yl]spiro[bicyclo[2.2.1]heptane-2,5'-pyrrole]-2'-one has a molecular weight of 471.61 g/mol, XLogP of 5.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3,3-dimethylbutyl)-4'-hydroxy-3'-[6-(methylsulfanylamino)-1,4-dihydro-1,4-benzazaphosphinin-2-yl]spiro[bicyclo[2.2.1]heptane-2,5'-pyrrole]-2'-one is sourced from PubChem (CID 163972802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).