9H-fluoren-9-ylmethyl 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-[5-cyano-2-methyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrol-3-yl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C65H70N6O6Si — CID 175940915

About 9H-fluoren-9-ylmethyl 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-[5-cyano-2-methyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrol-3-yl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

9H-fluoren-9-ylmethyl 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-[5-cyano-2-methyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrol-3-yl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 175940915) has the molecular formula C65H70N6O6Si and a molecular weight of 1059.40 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-[5-cyano-2-methyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrol-3-yl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-[5-cyano-2-methyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrol-3-yl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 175940915
• Molecular Formula: C65H70N6O6Si
• Molecular Weight: 1059.40 g/mol
• Exact Mass: 1058.51
• IUPAC Name: 9H-fluoren-9-ylmethyl 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-[5-cyano-2-methyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrol-3-yl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: Cc1c(C(=O)N(c2ccc(O[Si](C)(C)C(C)(C)C)cc2)c2cc(C#N)n(C[C@@H]3CCOC3)c2C)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)OCC2c4ccccc4-c4ccccc42)CC3)n1C
• InChI: InChI=1S/C65H70N6O6Si/c1-41-30-45-16-10-11-17-47(45)38-69(41)62(72)58-32-48-37-68(64(74)76-40-59-54-20-14-12-18-52(54)53-19-13-15-21-55(53)59)28-26-46(48)31-57(58)61-34-56(42(2)67(61)7)63(73)71(49-22-24-51(25-23-49)77-78(8,9)65(4,5)6)60-33-50(35-66)70(43(60)3)36-44-27-29-75-39-44/h10-25,31-34,41,44,59H,26-30,36-40H2,1-9H3/t41-,44+/m1/s1
• InChIKey: XQDAJTRZZJXBTN-BUZXVGNNSA-N
• XLogP: 13.28
• TPSA: 122.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1059.40
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-[5-cyano-2-methyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrol-3-yl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-[5-cyano-2-methyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrol-3-yl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 175940915) is 9H-fluoren-9-ylmethyl 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-[5-cyano-2-methyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrol-3-yl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-[5-cyano-2-methyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrol-3-yl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-[5-cyano-2-methyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrol-3-yl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1c(C(=O)N(c2ccc(O[Si](C)(C)C(C)(C)C)cc2)c2cc(C#N)n(C[C@@H]3CCOC3)c2C)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)OCC2c4ccccc4-c4ccccc42)CC3)n1C.

What is the InChIKey of 9H-fluoren-9-ylmethyl 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-[5-cyano-2-methyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrol-3-yl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is XQDAJTRZZJXBTN-BUZXVGNNSA-N. The full InChI is InChI=1S/C65H70N6O6Si/c1-41-30-45-16-10-11-17-47(45)38-69(41)62(72)58-32-48-37-68(64(74)76-40-59-54-20-14-12-18-52(54)53-19-13-15-21-55(53)59)28-26-46(48)31-57(58)61-34-56(42(2)67(61)7)63(73)71(49-22-24-51(25-23-49)77-78(8,9)65(4,5)6)60-33-50(35-66)70(43(60)3)36-44-27-29-75-39-44/h10-25,31-34,41,44,59H,26-30,36-40H2,1-9H3/t41-,44+/m1/s1.

What are the key properties of 9H-fluoren-9-ylmethyl 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-[5-cyano-2-methyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrol-3-yl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

9H-fluoren-9-ylmethyl 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-[5-cyano-2-methyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrol-3-yl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 1059.40 g/mol, XLogP of 13.28, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-[5-cyano-2-methyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrol-3-yl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 175940915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).