N-[6-(2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl)pyridazin-3-yl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

C28H34N8O2S — CID 77107360

IUPACN-[6-(2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl)pyridazin-3-yl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESCC1CCC(n2c3cnccc3c3cnc(Nc4ccc(N5CCC6(CC5)CCS(=O)(=O)C6)nn4)nc32)CC1
InChIInChI=1S/C28H34N8O2S/c1-19-2-4-20(5-3-19)36-23-17-29-12-8-21(23)22-16-30-27(32-26(22)36)31-24-6-7-25(34-33-24)35-13-9-28(10-14-35)11-15-39(37,38)18-28/h6-8,12,16-17,19-20H,2-5,9-11,13-15,18H2,1H3,(H,30,31,32,33)
InChIKeyNAYBZWXBFYYQSG-UHFFFAOYSA-N
MW546.70 g/mol
LogP4.67
Rot. Bonds4

About N-[6-(2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl)pyridazin-3-yl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

N-[6-(2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl)pyridazin-3-yl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (PubChem CID 77107360) has the molecular formula C28H34N8O2S and a molecular weight of 546.70 g/mol. Its IUPAC name is N-[6-(2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl)pyridazin-3-yl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.

Molecular Properties

Compound NameN-[6-(2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl)pyridazin-3-yl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
PubChem CID77107360
Molecular FormulaC28H34N8O2S
Molecular Weight546.70 g/mol
Exact Mass546.25
IUPAC NameN-[6-(2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl)pyridazin-3-yl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESCC1CCC(n2c3cnccc3c3cnc(Nc4ccc(N5CCC6(CC5)CCS(=O)(=O)C6)nn4)nc32)CC1
InChIInChI=1S/C28H34N8O2S/c1-19-2-4-20(5-3-19)36-23-17-29-12-8-21(23)22-16-30-27(32-26(22)36)31-24-6-7-25(34-33-24)35-13-9-28(10-14-35)11-15-39(37,38)18-28/h6-8,12,16-17,19-20H,2-5,9-11,13-15,18H2,1H3,(H,30,31,32,33)
InChIKeyNAYBZWXBFYYQSG-UHFFFAOYSA-N
XLogP4.67
TPSA118.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.70
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[6-(2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl)pyridazin-3-yl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl)pyridazin-3-yl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The IUPAC name of N-[6-(2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl)pyridazin-3-yl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (CID 77107360) is N-[6-(2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl)pyridazin-3-yl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.
What is the SMILES notation for N-[6-(2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl)pyridazin-3-yl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The canonical SMILES for N-[6-(2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl)pyridazin-3-yl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is CC1CCC(n2c3cnccc3c3cnc(Nc4ccc(N5CCC6(CC5)CCS(=O)(=O)C6)nn4)nc32)CC1.
What is the InChIKey of N-[6-(2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl)pyridazin-3-yl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The InChIKey is NAYBZWXBFYYQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O2S/c1-19-2-4-20(5-3-19)36-23-17-29-12-8-21(23)22-16-30-27(32-26(22)36)31-24-6-7-25(34-33-24)35-13-9-28(10-14-35)11-15-39(37,38)18-28/h6-8,12,16-17,19-20H,2-5,9-11,13-15,18H2,1H3,(H,30,31,32,33).
What are the key properties of N-[6-(2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl)pyridazin-3-yl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
N-[6-(2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl)pyridazin-3-yl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine has a molecular weight of 546.70 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl)pyridazin-3-yl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is sourced from PubChem (CID 77107360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).