tert-butyl (3S)-3-[[2-cyano-5-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-fluorophenyl]carbamoyl]piperidine-1-carboxylate

C30H34Cl2FN5O4 — CID 178029823

About tert-butyl (3S)-3-[[2-cyano-5-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-fluorophenyl]carbamoyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[[2-cyano-5-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-fluorophenyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 178029823) has the molecular formula C30H34Cl2FN5O4 and a molecular weight of 618.54 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[2-cyano-5-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-fluorophenyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[2-cyano-5-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-fluorophenyl]carbamoyl]piperidine-1-carboxylate
• PubChem CID: 178029823
• Molecular Formula: C30H34Cl2FN5O4
• Molecular Weight: 618.54 g/mol
• Exact Mass: 617.20
• IUPAC Name: tert-butyl (3S)-3-[[2-cyano-5-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-fluorophenyl]carbamoyl]piperidine-1-carboxylate
• SMILES: CC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc(NC(=O)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)c(C#N)cc1F
• InChI: InChI=1S/C30H34Cl2FN5O4/c1-17-27-18(10-21(31)12-22(27)32)7-9-38(17)26(39)15-35-25-13-24(20(14-34)11-23(25)33)36-28(40)19-6-5-8-37(16-19)29(41)42-30(2,3)4/h10-13,17,19,35H,5-9,15-16H2,1-4H3,(H,36,40)/t17?,19-/m0/s1
• InChIKey: OFTQQHGGESOEFB-NNBQYGFHSA-N
• XLogP: 6.15
• TPSA: 114.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.54
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[2-cyano-5-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-fluorophenyl]carbamoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[2-cyano-5-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-fluorophenyl]carbamoyl]piperidine-1-carboxylate (CID 178029823) is tert-butyl (3S)-3-[[2-cyano-5-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-fluorophenyl]carbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[2-cyano-5-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-fluorophenyl]carbamoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[2-cyano-5-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-fluorophenyl]carbamoyl]piperidine-1-carboxylate is CC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc(NC(=O)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)c(C#N)cc1F.

What is the InChIKey of tert-butyl (3S)-3-[[2-cyano-5-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-fluorophenyl]carbamoyl]piperidine-1-carboxylate?

The InChIKey is OFTQQHGGESOEFB-NNBQYGFHSA-N. The full InChI is InChI=1S/C30H34Cl2FN5O4/c1-17-27-18(10-21(31)12-22(27)32)7-9-38(17)26(39)15-35-25-13-24(20(14-34)11-23(25)33)36-28(40)19-6-5-8-37(16-19)29(41)42-30(2,3)4/h10-13,17,19,35H,5-9,15-16H2,1-4H3,(H,36,40)/t17?,19-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[2-cyano-5-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-fluorophenyl]carbamoyl]piperidine-1-carboxylate?

tert-butyl (3S)-3-[[2-cyano-5-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-fluorophenyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 618.54 g/mol, XLogP of 6.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[2-cyano-5-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-fluorophenyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 178029823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).