[(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrothieno[3,2-b]thiopyran-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-7-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium

C30H52N11O3S2+ — CID 166002157

About [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrothieno[3,2-b]thiopyran-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-7-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium

[(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrothieno[3,2-b]thiopyran-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-7-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium (PubChem CID 166002157) has the molecular formula C30H52N11O3S2+ and a molecular weight of 678.95 g/mol. Its IUPAC name is [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrothieno[3,2-b]thiopyran-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-7-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium.

Molecular Properties

• Compound Name: [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrothieno[3,2-b]thiopyran-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-7-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium
• PubChem CID: 166002157
• Molecular Formula: C30H52N11O3S2+
• Molecular Weight: 678.95 g/mol
• Exact Mass: 678.37
• IUPAC Name: [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrothieno[3,2-b]thiopyran-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-7-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium
• SMILES: NC(=O)C1C(NC2CC(C3CSC4C(=O)C=C(N5CCOCC5)SC43)CC3CNNC32)NC(N[C@H]2CCCC[C@H]2[NH3+])N2NCNC12
• InChI: InChI=1S/C30H51N11O3S2/c31-18-3-1-2-4-19(18)37-30-38-28(23(27(32)43)29-33-14-35-41(29)30)36-20-10-15(9-16-12-34-39-24(16)20)17-13-45-26-21(42)11-22(46-25(17)26)40-5-7-44-8-6-40/h11,15-20,23-26,28-30,33-39H,1-10,12-14,31H2,(H2,32,43)/p+1/t15?,16?,17?,18-,19+,20?,23?,24?,25?,26?,28?,29?,30?/m1/s1
• InChIKey: XBPBIXKJPWSVFE-YPLJRRIESA-O
• XLogP: -2.81
• TPSA: 187.72 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	678.95
LogP ≤ 5	-2.81
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrothieno[3,2-b]thiopyran-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-7-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium?

The IUPAC name of [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrothieno[3,2-b]thiopyran-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-7-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium (CID 166002157) is [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrothieno[3,2-b]thiopyran-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-7-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium.

What is the SMILES notation for [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrothieno[3,2-b]thiopyran-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-7-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium?

The canonical SMILES for [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrothieno[3,2-b]thiopyran-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-7-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium is NC(=O)C1C(NC2CC(C3CSC4C(=O)C=C(N5CCOCC5)SC43)CC3CNNC32)NC(N[C@H]2CCCC[C@H]2[NH3+])N2NCNC12.

What is the InChIKey of [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrothieno[3,2-b]thiopyran-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-7-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium?

The InChIKey is XBPBIXKJPWSVFE-YPLJRRIESA-O. The full InChI is InChI=1S/C30H51N11O3S2/c31-18-3-1-2-4-19(18)37-30-38-28(23(27(32)43)29-33-14-35-41(29)30)36-20-10-15(9-16-12-34-39-24(16)20)17-13-45-26-21(42)11-22(46-25(17)26)40-5-7-44-8-6-40/h11,15-20,23-26,28-30,33-39H,1-10,12-14,31H2,(H2,32,43)/p+1/t15?,16?,17?,18-,19+,20?,23?,24?,25?,26?,28?,29?,30?/m1/s1.

What are the key properties of [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrothieno[3,2-b]thiopyran-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-7-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium?

[(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrothieno[3,2-b]thiopyran-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-7-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium has a molecular weight of 678.95 g/mol, XLogP of -2.81, 7 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxo-2,3,3a,7a-tetrahydrothieno[3,2-b]thiopyran-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-7-yl]amino]-1,2,3,5,6,7,8,8a-octahydro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium is sourced from PubChem (CID 166002157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).