tert-butyl formate;N-[2-cyano-5-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-fluorophenyl]-1-methylpyrrolidine-3-carboxamide

C30H36Cl2FN5O4 — CID 178029844

About tert-butyl formate;N-[2-cyano-5-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-fluorophenyl]-1-methylpyrrolidine-3-carboxamide

tert-butyl formate;N-[2-cyano-5-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-fluorophenyl]-1-methylpyrrolidine-3-carboxamide (PubChem CID 178029844) has the molecular formula C30H36Cl2FN5O4 and a molecular weight of 620.55 g/mol. Its IUPAC name is tert-butyl formate;N-[2-cyano-5-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-fluorophenyl]-1-methylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: tert-butyl formate;N-[2-cyano-5-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-fluorophenyl]-1-methylpyrrolidine-3-carboxamide
• PubChem CID: 178029844
• Molecular Formula: C30H36Cl2FN5O4
• Molecular Weight: 620.55 g/mol
• Exact Mass: 619.21
• IUPAC Name: tert-butyl formate;N-[2-cyano-5-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-fluorophenyl]-1-methylpyrrolidine-3-carboxamide
• SMILES: CC(C)(C)OC=O.CC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc(NC(=O)C2CCN(C)C2)c(C#N)cc1F
• InChI: InChI=1S/C25H26Cl2FN5O2.C5H10O2/c1-14-24-15(7-18(26)9-19(24)27)4-6-33(14)23(34)12-30-22-10-21(17(11-29)8-20(22)28)31-25(35)16-3-5-32(2)13-16;1-5(2,3)7-4-6/h7-10,14,16,30H,3-6,12-13H2,1-2H3,(H,31,35);4H,1-3H3
• InChIKey: DWGQIUUSJQMMJW-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 114.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.55
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;N-[2-cyano-5-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-fluorophenyl]-1-methylpyrrolidine-3-carboxamide?

The IUPAC name of tert-butyl formate;N-[2-cyano-5-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-fluorophenyl]-1-methylpyrrolidine-3-carboxamide (CID 178029844) is tert-butyl formate;N-[2-cyano-5-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-fluorophenyl]-1-methylpyrrolidine-3-carboxamide.

What is the SMILES notation for tert-butyl formate;N-[2-cyano-5-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-fluorophenyl]-1-methylpyrrolidine-3-carboxamide?

The canonical SMILES for tert-butyl formate;N-[2-cyano-5-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-fluorophenyl]-1-methylpyrrolidine-3-carboxamide is CC(C)(C)OC=O.CC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc(NC(=O)C2CCN(C)C2)c(C#N)cc1F.

What is the InChIKey of tert-butyl formate;N-[2-cyano-5-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-fluorophenyl]-1-methylpyrrolidine-3-carboxamide?

The InChIKey is DWGQIUUSJQMMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2FN5O2.C5H10O2/c1-14-24-15(7-18(26)9-19(24)27)4-6-33(14)23(34)12-30-22-10-21(17(11-29)8-20(22)28)31-25(35)16-3-5-32(2)13-16;1-5(2,3)7-4-6/h7-10,14,16,30H,3-6,12-13H2,1-2H3,(H,31,35);4H,1-3H3.

What are the key properties of tert-butyl formate;N-[2-cyano-5-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-fluorophenyl]-1-methylpyrrolidine-3-carboxamide?

tert-butyl formate;N-[2-cyano-5-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-fluorophenyl]-1-methylpyrrolidine-3-carboxamide has a molecular weight of 620.55 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl formate;N-[2-cyano-5-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-fluorophenyl]-1-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 178029844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).