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

C27H34N8O2S — CID 90654469

IUPAC8-(4-methylcyclohexyl)-N-[6-[4-(methylsulfonylmethyl)piperidin-1-yl]pyridazin-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(N5CCC(CS(C)(=O)=O)CC5)nn4)nc32)CC1
InChIInChI=1S/C27H34N8O2S/c1-18-3-5-20(6-4-18)35-23-16-28-12-9-21(23)22-15-29-27(31-26(22)35)30-24-7-8-25(33-32-24)34-13-10-19(11-14-34)17-38(2,36)37/h7-9,12,15-16,18-20H,3-6,10-11,13-14,17H2,1-2H3,(H,29,30,31,32)
InChIKeyZUNNOMIILKKVTF-UHFFFAOYSA-N
MW534.69 g/mol
LogP4.53
Rot. Bonds6

About 8-(4-methylcyclohexyl)-N-[6-[4-(methylsulfonylmethyl)piperidin-1-yl]pyridazin-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-[4-(methylsulfonylmethyl)piperidin-1-yl]pyridazin-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 90654469) has the molecular formula C27H34N8O2S and a molecular weight of 534.69 g/mol. Its IUPAC name is 8-(4-methylcyclohexyl)-N-[6-[4-(methylsulfonylmethyl)piperidin-1-yl]pyridazin-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-[4-(methylsulfonylmethyl)piperidin-1-yl]pyridazin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
PubChem CID90654469
Molecular FormulaC27H34N8O2S
Molecular Weight534.69 g/mol
Exact Mass534.25
IUPAC Name8-(4-methylcyclohexyl)-N-[6-[4-(methylsulfonylmethyl)piperidin-1-yl]pyridazin-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(N5CCC(CS(C)(=O)=O)CC5)nn4)nc32)CC1
InChIInChI=1S/C27H34N8O2S/c1-18-3-5-20(6-4-18)35-23-16-28-12-9-21(23)22-15-29-27(31-26(22)35)30-24-7-8-25(33-32-24)34-13-10-19(11-14-34)17-38(2,36)37/h7-9,12,15-16,18-20H,3-6,10-11,13-14,17H2,1-2H3,(H,29,30,31,32)
InChIKeyZUNNOMIILKKVTF-UHFFFAOYSA-N
XLogP4.53
TPSA118.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.69
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 8-(4-methylcyclohexyl)-N-[6-[4-(methylsulfonylmethyl)piperidin-1-yl]pyridazin-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-[4-(methylsulfonylmethyl)piperidin-1-yl]pyridazin-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-[4-(methylsulfonylmethyl)piperidin-1-yl]pyridazin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (CID 90654469) is 8-(4-methylcyclohexyl)-N-[6-[4-(methylsulfonylmethyl)piperidin-1-yl]pyridazin-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-[4-(methylsulfonylmethyl)piperidin-1-yl]pyridazin-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-[4-(methylsulfonylmethyl)piperidin-1-yl]pyridazin-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(N5CCC(CS(C)(=O)=O)CC5)nn4)nc32)CC1.
What is the InChIKey of 8-(4-methylcyclohexyl)-N-[6-[4-(methylsulfonylmethyl)piperidin-1-yl]pyridazin-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 ZUNNOMIILKKVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O2S/c1-18-3-5-20(6-4-18)35-23-16-28-12-9-21(23)22-15-29-27(31-26(22)35)30-24-7-8-25(33-32-24)34-13-10-19(11-14-34)17-38(2,36)37/h7-9,12,15-16,18-20H,3-6,10-11,13-14,17H2,1-2H3,(H,29,30,31,32).
What are the key properties of 8-(4-methylcyclohexyl)-N-[6-[4-(methylsulfonylmethyl)piperidin-1-yl]pyridazin-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-[4-(methylsulfonylmethyl)piperidin-1-yl]pyridazin-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 534.69 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylcyclohexyl)-N-[6-[4-(methylsulfonylmethyl)piperidin-1-yl]pyridazin-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 90654469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).