N-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-(1-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)pyrimidin-4-yl]-4-(4-methyltriazole-2-carbonyl)-N-propan-2-ylpiperazine-1-carboxamide

C40H51N13O3S — CID 176946716

About N-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-(1-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)pyrimidin-4-yl]-4-(4-methyltriazole-2-carbonyl)-N-propan-2-ylpiperazine-1-carboxamide

N-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-(1-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)pyrimidin-4-yl]-4-(4-methyltriazole-2-carbonyl)-N-propan-2-ylpiperazine-1-carboxamide (PubChem CID 176946716) has the molecular formula C40H51N13O3S and a molecular weight of 794.00 g/mol. Its IUPAC name is N-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-(1-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)pyrimidin-4-yl]-4-(4-methyltriazole-2-carbonyl)-N-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-(1-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)pyrimidin-4-yl]-4-(4-methyltriazole-2-carbonyl)-N-propan-2-ylpiperazine-1-carboxamide
• PubChem CID: 176946716
• Molecular Formula: C40H51N13O3S
• Molecular Weight: 794.00 g/mol
• Exact Mass: 793.40
• IUPAC Name: N-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-(1-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)pyrimidin-4-yl]-4-(4-methyltriazole-2-carbonyl)-N-propan-2-ylpiperazine-1-carboxamide
• SMILES: Cc1cnn(C(=O)N2CCN(C(=O)N(c3cc(-c4onc5c4CCC[C@@]54CCCc5sc(N)c(C#N)c54)nc(N4CCCN5CCCC5C4C)n3)C(C)C)CC2)n1
• InChI: InChI=1S/C40H51N13O3S/c1-24(2)52(38(54)49-17-19-50(20-18-49)39(55)53-43-23-25(3)46-53)32-21-29(44-37(45-32)51-16-8-15-48-14-7-10-30(48)26(51)4)34-27-9-5-12-40(35(27)47-56-34)13-6-11-31-33(40)28(22-41)36(42)57-31/h21,23-24,26,30H,5-20,42H2,1-4H3/t26?,30?,40-/m0/s1
• InChIKey: YVBDGXQEGMJZAF-VAWZSDTFSA-N
• XLogP: 5.19
• TPSA: 182.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.00
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-(1-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)pyrimidin-4-yl]-4-(4-methyltriazole-2-carbonyl)-N-propan-2-ylpiperazine-1-carboxamide?

The IUPAC name of N-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-(1-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)pyrimidin-4-yl]-4-(4-methyltriazole-2-carbonyl)-N-propan-2-ylpiperazine-1-carboxamide (CID 176946716) is N-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-(1-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)pyrimidin-4-yl]-4-(4-methyltriazole-2-carbonyl)-N-propan-2-ylpiperazine-1-carboxamide.

What is the SMILES notation for N-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-(1-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)pyrimidin-4-yl]-4-(4-methyltriazole-2-carbonyl)-N-propan-2-ylpiperazine-1-carboxamide?

The canonical SMILES for N-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-(1-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)pyrimidin-4-yl]-4-(4-methyltriazole-2-carbonyl)-N-propan-2-ylpiperazine-1-carboxamide is Cc1cnn(C(=O)N2CCN(C(=O)N(c3cc(-c4onc5c4CCC[C@@]54CCCc5sc(N)c(C#N)c54)nc(N4CCCN5CCCC5C4C)n3)C(C)C)CC2)n1.

What is the InChIKey of N-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-(1-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)pyrimidin-4-yl]-4-(4-methyltriazole-2-carbonyl)-N-propan-2-ylpiperazine-1-carboxamide?

The InChIKey is YVBDGXQEGMJZAF-VAWZSDTFSA-N. The full InChI is InChI=1S/C40H51N13O3S/c1-24(2)52(38(54)49-17-19-50(20-18-49)39(55)53-43-23-25(3)46-53)32-21-29(44-37(45-32)51-16-8-15-48-14-7-10-30(48)26(51)4)34-27-9-5-12-40(35(27)47-56-34)13-6-11-31-33(40)28(22-41)36(42)57-31/h21,23-24,26,30H,5-20,42H2,1-4H3/t26?,30?,40-/m0/s1.

What are the key properties of N-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-(1-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)pyrimidin-4-yl]-4-(4-methyltriazole-2-carbonyl)-N-propan-2-ylpiperazine-1-carboxamide?

N-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-(1-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)pyrimidin-4-yl]-4-(4-methyltriazole-2-carbonyl)-N-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 794.00 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-(1-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)pyrimidin-4-yl]-4-(4-methyltriazole-2-carbonyl)-N-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 176946716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).