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

C22H22N6O2 — CID 58299657

IUPACethyl 6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(Nc2ncc3c4ccncc4n(C4CCCC4)c3n2)nc1
InChIInChI=1S/C22H22N6O2/c1-2-30-21(29)14-7-8-19(24-11-14)26-22-25-12-17-16-9-10-23-13-18(16)28(20(17)27-22)15-5-3-4-6-15/h7-13,15H,2-6H2,1H3,(H,24,25,26,27)
InChIKeyQZYAVJILOBPGHD-UHFFFAOYSA-N
MW402.46 g/mol
LogP4.41
Rot. Bonds5

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

ethyl 6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridine-3-carboxylate (PubChem CID 58299657) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is ethyl 6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridine-3-carboxylate
PubChem CID58299657
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Nameethyl 6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(Nc2ncc3c4ccncc4n(C4CCCC4)c3n2)nc1
InChIInChI=1S/C22H22N6O2/c1-2-30-21(29)14-7-8-19(24-11-14)26-22-25-12-17-16-9-10-23-13-18(16)28(20(17)27-22)15-5-3-4-6-15/h7-13,15H,2-6H2,1H3,(H,24,25,26,27)
InChIKeyQZYAVJILOBPGHD-UHFFFAOYSA-N
XLogP4.41
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridine-3-carboxylate (CID 58299657) is ethyl 6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridine-3-carboxylate is CCOC(=O)c1ccc(Nc2ncc3c4ccncc4n(C4CCCC4)c3n2)nc1.
What is the InChIKey of ethyl 6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridine-3-carboxylate?
The InChIKey is QZYAVJILOBPGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-2-30-21(29)14-7-8-19(24-11-14)26-22-25-12-17-16-9-10-23-13-18(16)28(20(17)27-22)15-5-3-4-6-15/h7-13,15H,2-6H2,1H3,(H,24,25,26,27).
What are the key properties of ethyl 6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridine-3-carboxylate?
ethyl 6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridine-3-carboxylate has a molecular weight of 402.46 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridine-3-carboxylate is sourced from PubChem (CID 58299657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).