[7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;prop-1-ene

C31H36N4O4S2 — CID 145233933

IUPAC[7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;prop-1-ene
SMILESC=CC.O=Cc1ccc2c(c1)nnn2CCCN1CCC2(CC1)CC(OC(=O)C(O)(c1cccs1)c1cccs1)C2
InChIInChI=1S/C28H30N4O4S2.C3H6/c33-19-20-6-7-23-22(16-20)29-30-32(23)11-3-10-31-12-8-27(9-13-31)17-21(18-27)36-26(34)28(35,24-4-1-14-37-24)25-5-2-15-38-25;1-3-2/h1-2,4-7,14-16,19,21,35H,3,8-13,17-18H2;3H,1H2,2H3
InChIKeyJORNGFZCQSCVSF-UHFFFAOYSA-N
MW592.79 g/mol
LogP5.67
Rot. Bonds9

About [7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;prop-1-ene

[7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;prop-1-ene (PubChem CID 145233933) has the molecular formula C31H36N4O4S2 and a molecular weight of 592.79 g/mol. Its IUPAC name is [7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;prop-1-ene.

Molecular Properties

Compound Name[7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;prop-1-ene
PubChem CID145233933
Molecular FormulaC31H36N4O4S2
Molecular Weight592.79 g/mol
Exact Mass592.22
IUPAC Name[7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;prop-1-ene
SMILESC=CC.O=Cc1ccc2c(c1)nnn2CCCN1CCC2(CC1)CC(OC(=O)C(O)(c1cccs1)c1cccs1)C2
InChIInChI=1S/C28H30N4O4S2.C3H6/c33-19-20-6-7-23-22(16-20)29-30-32(23)11-3-10-31-12-8-27(9-13-31)17-21(18-27)36-26(34)28(35,24-4-1-14-37-24)25-5-2-15-38-25;1-3-2/h1-2,4-7,14-16,19,21,35H,3,8-13,17-18H2;3H,1H2,2H3
InChIKeyJORNGFZCQSCVSF-UHFFFAOYSA-N
XLogP5.67
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.79
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;prop-1-ene?
The IUPAC name of [7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;prop-1-ene (CID 145233933) is [7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;prop-1-ene.
What is the SMILES notation for [7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;prop-1-ene?
The canonical SMILES for [7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;prop-1-ene is C=CC.O=Cc1ccc2c(c1)nnn2CCCN1CCC2(CC1)CC(OC(=O)C(O)(c1cccs1)c1cccs1)C2.
What is the InChIKey of [7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;prop-1-ene?
The InChIKey is JORNGFZCQSCVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4S2.C3H6/c33-19-20-6-7-23-22(16-20)29-30-32(23)11-3-10-31-12-8-27(9-13-31)17-21(18-27)36-26(34)28(35,24-4-1-14-37-24)25-5-2-15-38-25;1-3-2/h1-2,4-7,14-16,19,21,35H,3,8-13,17-18H2;3H,1H2,2H3.
What are the key properties of [7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;prop-1-ene?
[7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;prop-1-ene has a molecular weight of 592.79 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;prop-1-ene is sourced from PubChem (CID 145233933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).