methyl N-[(2S)-1-[2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C29H40ClN5O4Si — CID 87306461

About methyl N-[(2S)-1-[2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 87306461) has the molecular formula C29H40ClN5O4Si and a molecular weight of 586.21 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 87306461
• Molecular Formula: C29H40ClN5O4Si
• Molecular Weight: 586.21 g/mol
• Exact Mass: 585.25
• IUPAC Name: methyl N-[(2S)-1-[2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCCC1c1nc(-c2ccc3nc(Cl)ccc3c2)cn1COCC[Si](C)(C)C)C(C)C
• InChI: InChI=1S/C29H40ClN5O4Si/c1-19(2)26(33-29(37)38-3)28(36)35-13-7-8-24(35)27-32-23(17-34(27)18-39-14-15-40(4,5)6)21-9-11-22-20(16-21)10-12-25(30)31-22/h9-12,16-17,19,24,26H,7-8,13-15,18H2,1-6H3,(H,33,37)/t24?,26-/m0/s1
• InChIKey: PMRFUIPXSKVHDU-JKGBFCRXSA-N
• XLogP: 6.11
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.21
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 87306461) is methyl N-[(2S)-1-[2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCCC1c1nc(-c2ccc3nc(Cl)ccc3c2)cn1COCC[Si](C)(C)C)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is PMRFUIPXSKVHDU-JKGBFCRXSA-N. The full InChI is InChI=1S/C29H40ClN5O4Si/c1-19(2)26(33-29(37)38-3)28(36)35-13-7-8-24(35)27-32-23(17-34(27)18-39-14-15-40(4,5)6)21-9-11-22-20(16-21)10-12-25(30)31-22/h9-12,16-17,19,24,26H,7-8,13-15,18H2,1-6H3,(H,33,37)/t24?,26-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 586.21 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 87306461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).