2-N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)-5-N-(1,1-dioxothiolan-3-yl)pyridine-2,5-diamine

C23H25N7O2S — CID 58300151

IUPAC2-N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)-5-N-(1,1-dioxothiolan-3-yl)pyridine-2,5-diamine
SMILESO=S1(=O)CCC(Nc2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)C1
InChIInChI=1S/C23H25N7O2S/c31-33(32)10-8-16(14-33)27-15-5-6-21(25-11-15)28-23-26-12-19-18-7-9-24-13-20(18)30(22(19)29-23)17-3-1-2-4-17/h5-7,9,11-13,16-17,27H,1-4,8,10,14H2,(H,25,26,28,29)
InChIKeyQYKOXFSITMBUDO-UHFFFAOYSA-N
MW463.57 g/mol
LogP3.83
Rot. Bonds5

About 2-N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)-5-N-(1,1-dioxothiolan-3-yl)pyridine-2,5-diamine

2-N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)-5-N-(1,1-dioxothiolan-3-yl)pyridine-2,5-diamine (PubChem CID 58300151) has the molecular formula C23H25N7O2S and a molecular weight of 463.57 g/mol. Its IUPAC name is 2-N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)-5-N-(1,1-dioxothiolan-3-yl)pyridine-2,5-diamine.

Molecular Properties

Compound Name2-N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)-5-N-(1,1-dioxothiolan-3-yl)pyridine-2,5-diamine
PubChem CID58300151
Molecular FormulaC23H25N7O2S
Molecular Weight463.57 g/mol
Exact Mass463.18
IUPAC Name2-N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)-5-N-(1,1-dioxothiolan-3-yl)pyridine-2,5-diamine
SMILESO=S1(=O)CCC(Nc2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)C1
InChIInChI=1S/C23H25N7O2S/c31-33(32)10-8-16(14-33)27-15-5-6-21(25-11-15)28-23-26-12-19-18-7-9-24-13-20(18)30(22(19)29-23)17-3-1-2-4-17/h5-7,9,11-13,16-17,27H,1-4,8,10,14H2,(H,25,26,28,29)
InChIKeyQYKOXFSITMBUDO-UHFFFAOYSA-N
XLogP3.83
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)-5-N-(1,1-dioxothiolan-3-yl)pyridine-2,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)-5-N-(1,1-dioxothiolan-3-yl)pyridine-2,5-diamine?
The IUPAC name of 2-N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)-5-N-(1,1-dioxothiolan-3-yl)pyridine-2,5-diamine (CID 58300151) is 2-N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)-5-N-(1,1-dioxothiolan-3-yl)pyridine-2,5-diamine.
What is the SMILES notation for 2-N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)-5-N-(1,1-dioxothiolan-3-yl)pyridine-2,5-diamine?
The canonical SMILES for 2-N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)-5-N-(1,1-dioxothiolan-3-yl)pyridine-2,5-diamine is O=S1(=O)CCC(Nc2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)C1.
What is the InChIKey of 2-N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)-5-N-(1,1-dioxothiolan-3-yl)pyridine-2,5-diamine?
The InChIKey is QYKOXFSITMBUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2S/c31-33(32)10-8-16(14-33)27-15-5-6-21(25-11-15)28-23-26-12-19-18-7-9-24-13-20(18)30(22(19)29-23)17-3-1-2-4-17/h5-7,9,11-13,16-17,27H,1-4,8,10,14H2,(H,25,26,28,29).
What are the key properties of 2-N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)-5-N-(1,1-dioxothiolan-3-yl)pyridine-2,5-diamine?
2-N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)-5-N-(1,1-dioxothiolan-3-yl)pyridine-2,5-diamine has a molecular weight of 463.57 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)-5-N-(1,1-dioxothiolan-3-yl)pyridine-2,5-diamine is sourced from PubChem (CID 58300151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).