3-pyridin-3-ylpropyl 12-(3,3-dimethyl-2-oxopentanoyl)-4-thia-1,12-diazatricyclo[7.4.0.03,7]trideca-3(7),5-diene-11-carboxylate

C26H33N3O4S — CID 20707830

IUPAC3-pyridin-3-ylpropyl 12-(3,3-dimethyl-2-oxopentanoyl)-4-thia-1,12-diazatricyclo[7.4.0.03,7]trideca-3(7),5-diene-11-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1CN2Cc3sccc3CC2CC1C(=O)OCCCc1cccnc1
InChIInChI=1S/C26H33N3O4S/c1-4-26(2,3)23(30)24(31)29-17-28-16-22-19(9-12-34-22)13-20(28)14-21(29)25(32)33-11-6-8-18-7-5-10-27-15-18/h5,7,9-10,12,15,20-21H,4,6,8,11,13-14,16-17H2,1-3H3
InChIKeyBTOKUOOGOIOCRP-UHFFFAOYSA-N
MW483.63 g/mol
LogP3.61
Rot. Bonds8

About 3-pyridin-3-ylpropyl 12-(3,3-dimethyl-2-oxopentanoyl)-4-thia-1,12-diazatricyclo[7.4.0.03,7]trideca-3(7),5-diene-11-carboxylate

3-pyridin-3-ylpropyl 12-(3,3-dimethyl-2-oxopentanoyl)-4-thia-1,12-diazatricyclo[7.4.0.03,7]trideca-3(7),5-diene-11-carboxylate (PubChem CID 20707830) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is 3-pyridin-3-ylpropyl 12-(3,3-dimethyl-2-oxopentanoyl)-4-thia-1,12-diazatricyclo[7.4.0.03,7]trideca-3(7),5-diene-11-carboxylate.

Molecular Properties

Compound Name3-pyridin-3-ylpropyl 12-(3,3-dimethyl-2-oxopentanoyl)-4-thia-1,12-diazatricyclo[7.4.0.03,7]trideca-3(7),5-diene-11-carboxylate
PubChem CID20707830
Molecular FormulaC26H33N3O4S
Molecular Weight483.63 g/mol
Exact Mass483.22
IUPAC Name3-pyridin-3-ylpropyl 12-(3,3-dimethyl-2-oxopentanoyl)-4-thia-1,12-diazatricyclo[7.4.0.03,7]trideca-3(7),5-diene-11-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1CN2Cc3sccc3CC2CC1C(=O)OCCCc1cccnc1
InChIInChI=1S/C26H33N3O4S/c1-4-26(2,3)23(30)24(31)29-17-28-16-22-19(9-12-34-22)13-20(28)14-21(29)25(32)33-11-6-8-18-7-5-10-27-15-18/h5,7,9-10,12,15,20-21H,4,6,8,11,13-14,16-17H2,1-3H3
InChIKeyBTOKUOOGOIOCRP-UHFFFAOYSA-N
XLogP3.61
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-pyridin-3-ylpropyl 12-(3,3-dimethyl-2-oxopentanoyl)-4-thia-1,12-diazatricyclo[7.4.0.03,7]trideca-3(7),5-diene-11-carboxylate with MolForge

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Related Compounds

3-pyridin-3-ylpropyl 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylate
CID 9845483
3-pyridin-3-ylpropyl 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 9867578
6-(3,3-dimethyl-2-oxopentanoyl)-7-(3-pyridin-3-ylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid
CID 18351266
3-pyridin-3-ylpropyl (3S)-2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 70244911
ethane;3-pyridin-3-ylpropyl 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylate
CID 142038685
ethene;3-pyridin-3-ylpropyl 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylate
CID 142038704
6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid;3-pyridin-3-ylpropan-1-ol;3-pyridin-3-ylpropyl 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylate
CID 158449179

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-ylpropyl 12-(3,3-dimethyl-2-oxopentanoyl)-4-thia-1,12-diazatricyclo[7.4.0.03,7]trideca-3(7),5-diene-11-carboxylate?
The IUPAC name of 3-pyridin-3-ylpropyl 12-(3,3-dimethyl-2-oxopentanoyl)-4-thia-1,12-diazatricyclo[7.4.0.03,7]trideca-3(7),5-diene-11-carboxylate (CID 20707830) is 3-pyridin-3-ylpropyl 12-(3,3-dimethyl-2-oxopentanoyl)-4-thia-1,12-diazatricyclo[7.4.0.03,7]trideca-3(7),5-diene-11-carboxylate.
What is the SMILES notation for 3-pyridin-3-ylpropyl 12-(3,3-dimethyl-2-oxopentanoyl)-4-thia-1,12-diazatricyclo[7.4.0.03,7]trideca-3(7),5-diene-11-carboxylate?
The canonical SMILES for 3-pyridin-3-ylpropyl 12-(3,3-dimethyl-2-oxopentanoyl)-4-thia-1,12-diazatricyclo[7.4.0.03,7]trideca-3(7),5-diene-11-carboxylate is CCC(C)(C)C(=O)C(=O)N1CN2Cc3sccc3CC2CC1C(=O)OCCCc1cccnc1.
What is the InChIKey of 3-pyridin-3-ylpropyl 12-(3,3-dimethyl-2-oxopentanoyl)-4-thia-1,12-diazatricyclo[7.4.0.03,7]trideca-3(7),5-diene-11-carboxylate?
The InChIKey is BTOKUOOGOIOCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4S/c1-4-26(2,3)23(30)24(31)29-17-28-16-22-19(9-12-34-22)13-20(28)14-21(29)25(32)33-11-6-8-18-7-5-10-27-15-18/h5,7,9-10,12,15,20-21H,4,6,8,11,13-14,16-17H2,1-3H3.
What are the key properties of 3-pyridin-3-ylpropyl 12-(3,3-dimethyl-2-oxopentanoyl)-4-thia-1,12-diazatricyclo[7.4.0.03,7]trideca-3(7),5-diene-11-carboxylate?
3-pyridin-3-ylpropyl 12-(3,3-dimethyl-2-oxopentanoyl)-4-thia-1,12-diazatricyclo[7.4.0.03,7]trideca-3(7),5-diene-11-carboxylate has a molecular weight of 483.63 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-ylpropyl 12-(3,3-dimethyl-2-oxopentanoyl)-4-thia-1,12-diazatricyclo[7.4.0.03,7]trideca-3(7),5-diene-11-carboxylate is sourced from PubChem (CID 20707830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).