N-[1-[6-[(1S,9aS)-1-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-3-cyano-N-methyl-1,2,4-triazole-1-carboxamide

C37H43N13O2S — CID 176946715

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

N-[1-[6-[(1S,9aS)-1-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-3-cyano-N-methyl-1,2,4-triazole-1-carboxamide (PubChem CID 176946715) has the molecular formula C37H43N13O2S and a molecular weight of 733.91 g/mol. Its IUPAC name is N-[1-[6-[(1S,9aS)-1-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-3-cyano-N-methyl-1,2,4-triazole-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[6-[(1S,9aS)-1-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-3-cyano-N-methyl-1,2,4-triazole-1-carboxamide
• PubChem CID: 176946715
• Molecular Formula: C37H43N13O2S
• Molecular Weight: 733.91 g/mol
• Exact Mass: 733.34
• IUPAC Name: N-[1-[6-[(1S,9aS)-1-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-3-cyano-N-methyl-1,2,4-triazole-1-carboxamide
• SMILES: C[C@H]1[C@@H]2CCCN2CCCN1c1cc(N2CCC(N(C)C(=O)n3cnc(C#N)n3)C2)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1
• InChI: InChI=1S/C37H43N13O2S/c1-22-26-8-5-13-47(26)14-6-15-49(22)30-17-29(48-16-10-23(20-48)46(2)36(51)50-21-41-28(19-39)44-50)42-35(43-30)32-24-7-3-11-37(33(24)52-45-32)12-4-9-27-31(37)25(18-38)34(40)53-27/h17,21-23,26H,3-16,20,40H2,1-2H3/t22-,23?,26-,37-/m0/s1
• InChIKey: KGFSJWSCFLHKAQ-FIXBFKKWSA-N
• XLogP: 4.31
• TPSA: 186.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.91
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of N-[1-[6-[(1S,9aS)-1-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-3-cyano-N-methyl-1,2,4-triazole-1-carboxamide (CID 176946715) is N-[1-[6-[(1S,9aS)-1-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-3-cyano-N-methyl-1,2,4-triazole-1-carboxamide.

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

The canonical SMILES for N-[1-[6-[(1S,9aS)-1-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-3-cyano-N-methyl-1,2,4-triazole-1-carboxamide is C[C@H]1[C@@H]2CCCN2CCCN1c1cc(N2CCC(N(C)C(=O)n3cnc(C#N)n3)C2)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1.

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

The InChIKey is KGFSJWSCFLHKAQ-FIXBFKKWSA-N. The full InChI is InChI=1S/C37H43N13O2S/c1-22-26-8-5-13-47(26)14-6-15-49(22)30-17-29(48-16-10-23(20-48)46(2)36(51)50-21-41-28(19-39)44-50)42-35(43-30)32-24-7-3-11-37(33(24)52-45-32)12-4-9-27-31(37)25(18-38)34(40)53-27/h17,21-23,26H,3-16,20,40H2,1-2H3/t22-,23?,26-,37-/m0/s1.

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

N-[1-[6-[(1S,9aS)-1-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-3-cyano-N-methyl-1,2,4-triazole-1-carboxamide has a molecular weight of 733.91 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[6-[(1S,9aS)-1-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-3-cyano-N-methyl-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 176946715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).