8-(4-methylcyclohexyl)-N-(6-piperazin-1-ylpyridazin-3-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

C24H29N9 — CID 90654462

IUPAC8-(4-methylcyclohexyl)-N-(6-piperazin-1-ylpyridazin-3-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESCC1CCC(n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)nn4)nc32)CC1
InChIInChI=1S/C24H29N9/c1-16-2-4-17(5-3-16)33-20-15-26-9-8-18(20)19-14-27-24(29-23(19)33)28-21-6-7-22(31-30-21)32-12-10-25-11-13-32/h6-9,14-17,25H,2-5,10-13H2,1H3,(H,27,28,29,30)
InChIKeySIEQAYSHYKILTK-UHFFFAOYSA-N
MW443.56 g/mol
LogP3.67
Rot. Bonds4

About 8-(4-methylcyclohexyl)-N-(6-piperazin-1-ylpyridazin-3-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

8-(4-methylcyclohexyl)-N-(6-piperazin-1-ylpyridazin-3-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (PubChem CID 90654462) has the molecular formula C24H29N9 and a molecular weight of 443.56 g/mol. Its IUPAC name is 8-(4-methylcyclohexyl)-N-(6-piperazin-1-ylpyridazin-3-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.

Molecular Properties

Compound Name8-(4-methylcyclohexyl)-N-(6-piperazin-1-ylpyridazin-3-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
PubChem CID90654462
Molecular FormulaC24H29N9
Molecular Weight443.56 g/mol
Exact Mass443.25
IUPAC Name8-(4-methylcyclohexyl)-N-(6-piperazin-1-ylpyridazin-3-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESCC1CCC(n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)nn4)nc32)CC1
InChIInChI=1S/C24H29N9/c1-16-2-4-17(5-3-16)33-20-15-26-9-8-18(20)19-14-27-24(29-23(19)33)28-21-6-7-22(31-30-21)32-12-10-25-11-13-32/h6-9,14-17,25H,2-5,10-13H2,1H3,(H,27,28,29,30)
InChIKeySIEQAYSHYKILTK-UHFFFAOYSA-N
XLogP3.67
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-(4-methylcyclohexyl)-N-(6-piperazin-1-ylpyridazin-3-yl)-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 8-(4-methylcyclohexyl)-N-(6-piperazin-1-ylpyridazin-3-yl)-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 8-(4-methylcyclohexyl)-N-(6-piperazin-1-ylpyridazin-3-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (CID 90654462) is 8-(4-methylcyclohexyl)-N-(6-piperazin-1-ylpyridazin-3-yl)-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 8-(4-methylcyclohexyl)-N-(6-piperazin-1-ylpyridazin-3-yl)-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 8-(4-methylcyclohexyl)-N-(6-piperazin-1-ylpyridazin-3-yl)-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(N5CCNCC5)nn4)nc32)CC1.
What is the InChIKey of 8-(4-methylcyclohexyl)-N-(6-piperazin-1-ylpyridazin-3-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The InChIKey is SIEQAYSHYKILTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N9/c1-16-2-4-17(5-3-16)33-20-15-26-9-8-18(20)19-14-27-24(29-23(19)33)28-21-6-7-22(31-30-21)32-12-10-25-11-13-32/h6-9,14-17,25H,2-5,10-13H2,1H3,(H,27,28,29,30).
What are the key properties of 8-(4-methylcyclohexyl)-N-(6-piperazin-1-ylpyridazin-3-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
8-(4-methylcyclohexyl)-N-(6-piperazin-1-ylpyridazin-3-yl)-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 443.56 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylcyclohexyl)-N-(6-piperazin-1-ylpyridazin-3-yl)-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 90654462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).