2-chloro-6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridine;8-(4-methylcyclohexyl)-N-[6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-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)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

C54H67ClN14O4S2 — CID 157414461

About 2-chloro-6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridine;8-(4-methylcyclohexyl)-N-[6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-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)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

2-chloro-6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridine;8-(4-methylcyclohexyl)-N-[6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-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)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (PubChem CID 157414461) has the molecular formula C54H67ClN14O4S2 and a molecular weight of 1075.81 g/mol. Its IUPAC name is 2-chloro-6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridine;8-(4-methylcyclohexyl)-N-[6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-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)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.

Molecular Properties

• Compound Name: 2-chloro-6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridine;8-(4-methylcyclohexyl)-N-[6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-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)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
• PubChem CID: 157414461
• Molecular Formula: C54H67ClN14O4S2
• Molecular Weight: 1075.81 g/mol
• Exact Mass: 1074.46
• IUPAC Name: 2-chloro-6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridine;8-(4-methylcyclohexyl)-N-[6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-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)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
• SMILES: CC1CCC(n2c3cnccc3c3cnc(N)nc32)CC1.CC1CCC(n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCN(CCS(C)(=O)=O)C5)nc32)CC1.CS(=O)(=O)CCN1CCc2nc(Cl)ccc2C1
• InChI: InChI=1S/C27H33N7O2S.C16H19N5.C11H15ClN2O2S/c1-18-3-6-20(7-4-18)34-24-16-28-11-9-21(24)22-15-29-27(32-26(22)34)31-25-8-5-19-17-33(12-10-23(19)30-25)13-14-37(2,35)36;1-10-2-4-11(5-3-10)21-14-9-18-7-6-12(14)13-8-19-16(17)20-15(13)21;1-17(15,16)7-6-14-5-4-10-9(8-14)2-3-11(12)13-10/h5,8-9,11,15-16,18,20H,3-4,6-7,10,12-14,17H2,1-2H3,(H,29,30,31,32);6-11H,2-5H2,1H3,(H2,17,19,20);2-3H,4-8H2,1H3
• InChIKey: BORHDZNFMVCIKH-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 225.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.81
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridine;8-(4-methylcyclohexyl)-N-[6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-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)-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 2-chloro-6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridine;8-(4-methylcyclohexyl)-N-[6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-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)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (CID 157414461) is 2-chloro-6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridine;8-(4-methylcyclohexyl)-N-[6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-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)-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 2-chloro-6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridine;8-(4-methylcyclohexyl)-N-[6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-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)-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 2-chloro-6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridine;8-(4-methylcyclohexyl)-N-[6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-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)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is CC1CCC(n2c3cnccc3c3cnc(N)nc32)CC1.CC1CCC(n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCN(CCS(C)(=O)=O)C5)nc32)CC1.CS(=O)(=O)CCN1CCc2nc(Cl)ccc2C1.

What is the InChIKey of 2-chloro-6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridine;8-(4-methylcyclohexyl)-N-[6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-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)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?

The InChIKey is BORHDZNFMVCIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2S.C16H19N5.C11H15ClN2O2S/c1-18-3-6-20(7-4-18)34-24-16-28-11-9-21(24)22-15-29-27(32-26(22)34)31-25-8-5-19-17-33(12-10-23(19)30-25)13-14-37(2,35)36;1-10-2-4-11(5-3-10)21-14-9-18-7-6-12(14)13-8-19-16(17)20-15(13)21;1-17(15,16)7-6-14-5-4-10-9(8-14)2-3-11(12)13-10/h5,8-9,11,15-16,18,20H,3-4,6-7,10,12-14,17H2,1-2H3,(H,29,30,31,32);6-11H,2-5H2,1H3,(H2,17,19,20);2-3H,4-8H2,1H3.

What are the key properties of 2-chloro-6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridine;8-(4-methylcyclohexyl)-N-[6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-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)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?

2-chloro-6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridine;8-(4-methylcyclohexyl)-N-[6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-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)-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 1075.81 g/mol, XLogP of 8.72, 10 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridine;8-(4-methylcyclohexyl)-N-[6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-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)-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 157414461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).