(7S)-2'-amino-3-[2-[(1S)-1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]-6-[[(5S)-5-methyl-1-(4-propan-2-yltriazole-1-carbonyl)piperidin-2-yl]methyl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C41H52N10O3S — CID 176946937

About (7S)-2'-amino-3-[2-[(1S)-1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]-6-[[(5S)-5-methyl-1-(4-propan-2-yltriazole-1-carbonyl)piperidin-2-yl]methyl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

(7S)-2'-amino-3-[2-[(1S)-1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]-6-[[(5S)-5-methyl-1-(4-propan-2-yltriazole-1-carbonyl)piperidin-2-yl]methyl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 176946937) has the molecular formula C41H52N10O3S and a molecular weight of 765.00 g/mol. Its IUPAC name is (7S)-2'-amino-3-[2-[(1S)-1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]-6-[[(5S)-5-methyl-1-(4-propan-2-yltriazole-1-carbonyl)piperidin-2-yl]methyl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

Molecular Properties

• Compound Name: (7S)-2'-amino-3-[2-[(1S)-1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]-6-[[(5S)-5-methyl-1-(4-propan-2-yltriazole-1-carbonyl)piperidin-2-yl]methyl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 176946937
• Molecular Formula: C41H52N10O3S
• Molecular Weight: 765.00 g/mol
• Exact Mass: 764.39
• IUPAC Name: (7S)-2'-amino-3-[2-[(1S)-1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]-6-[[(5S)-5-methyl-1-(4-propan-2-yltriazole-1-carbonyl)piperidin-2-yl]methyl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: CC(C)c1cn(C(=O)N2C[C@@H](C)CCC2Cc2cc(-c3onc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc(O[C@@H](C)C34CCCN3CCC4)n2)nn1
• InChI: InChI=1S/C41H52N10O3S/c1-24(2)32-23-51(48-46-32)39(52)50-22-25(3)11-12-28(50)19-27-20-31(45-38(44-27)53-26(4)41-15-7-17-49(41)18-8-16-41)35-29-9-5-13-40(36(29)47-54-35)14-6-10-33-34(40)30(21-42)37(43)55-33/h20,23-26,28H,5-19,22,43H2,1-4H3/t25-,26-,28?,40-/m0/s1
• InChIKey: WYDDDHYMCXNXGH-GDKULEGOSA-N
• XLogP: 7.03
• TPSA: 165.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.00
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[2-[(1S)-1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]-6-[[(5S)-5-methyl-1-(4-propan-2-yltriazole-1-carbonyl)piperidin-2-yl]methyl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The IUPAC name of (7S)-2'-amino-3-[2-[(1S)-1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]-6-[[(5S)-5-methyl-1-(4-propan-2-yltriazole-1-carbonyl)piperidin-2-yl]methyl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 176946937) is (7S)-2'-amino-3-[2-[(1S)-1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]-6-[[(5S)-5-methyl-1-(4-propan-2-yltriazole-1-carbonyl)piperidin-2-yl]methyl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

What is the SMILES notation for (7S)-2'-amino-3-[2-[(1S)-1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]-6-[[(5S)-5-methyl-1-(4-propan-2-yltriazole-1-carbonyl)piperidin-2-yl]methyl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The canonical SMILES for (7S)-2'-amino-3-[2-[(1S)-1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]-6-[[(5S)-5-methyl-1-(4-propan-2-yltriazole-1-carbonyl)piperidin-2-yl]methyl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is CC(C)c1cn(C(=O)N2C[C@@H](C)CCC2Cc2cc(-c3onc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc(O[C@@H](C)C34CCCN3CCC4)n2)nn1.

What is the InChIKey of (7S)-2'-amino-3-[2-[(1S)-1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]-6-[[(5S)-5-methyl-1-(4-propan-2-yltriazole-1-carbonyl)piperidin-2-yl]methyl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The InChIKey is WYDDDHYMCXNXGH-GDKULEGOSA-N. The full InChI is InChI=1S/C41H52N10O3S/c1-24(2)32-23-51(48-46-32)39(52)50-22-25(3)11-12-28(50)19-27-20-31(45-38(44-27)53-26(4)41-15-7-17-49(41)18-8-16-41)35-29-9-5-13-40(36(29)47-54-35)14-6-10-33-34(40)30(21-42)37(43)55-33/h20,23-26,28H,5-19,22,43H2,1-4H3/t25-,26-,28?,40-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[2-[(1S)-1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]-6-[[(5S)-5-methyl-1-(4-propan-2-yltriazole-1-carbonyl)piperidin-2-yl]methyl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

(7S)-2'-amino-3-[2-[(1S)-1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]-6-[[(5S)-5-methyl-1-(4-propan-2-yltriazole-1-carbonyl)piperidin-2-yl]methyl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 765.00 g/mol, XLogP of 7.03, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[2-[(1S)-1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]-6-[[(5S)-5-methyl-1-(4-propan-2-yltriazole-1-carbonyl)piperidin-2-yl]methyl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 176946937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).