benzyl 2-[7-[6-[2-[[(2S)-2-methylpyrrolidin-2-yl]-sulfanylmethyl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-1H-quinolin-2-yl]pyrrolidine-1-carboxylate

C40H39N5O3S — CID 173381861

About benzyl 2-[7-[6-[2-[[(2S)-2-methylpyrrolidin-2-yl]-sulfanylmethyl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-1H-quinolin-2-yl]pyrrolidine-1-carboxylate

benzyl 2-[7-[6-[2-[[(2S)-2-methylpyrrolidin-2-yl]-sulfanylmethyl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-1H-quinolin-2-yl]pyrrolidine-1-carboxylate (PubChem CID 173381861) has the molecular formula C40H39N5O3S and a molecular weight of 669.85 g/mol. Its IUPAC name is benzyl 2-[7-[6-[2-[[(2S)-2-methylpyrrolidin-2-yl]-sulfanylmethyl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-1H-quinolin-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-[7-[6-[2-[[(2S)-2-methylpyrrolidin-2-yl]-sulfanylmethyl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-1H-quinolin-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 173381861
• Molecular Formula: C40H39N5O3S
• Molecular Weight: 669.85 g/mol
• Exact Mass: 669.28
• IUPAC Name: benzyl 2-[7-[6-[2-[[(2S)-2-methylpyrrolidin-2-yl]-sulfanylmethyl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-1H-quinolin-2-yl]pyrrolidine-1-carboxylate
• SMILES: C[C@@]1(C(S)c2ncc(-c3ccc4cc(-c5ccc6c(=O)cc(C7CCCN7C(=O)OCc7ccccc7)[nH]c6c5)ccc4c3)[nH]2)CCCN1
• InChI: InChI=1S/C40H39N5O3S/c1-40(16-6-17-42-40)37(49)38-41-23-34(44-38)30-13-12-26-19-27(10-11-28(26)20-30)29-14-15-31-32(21-29)43-33(22-36(31)46)35-9-5-18-45(35)39(47)48-24-25-7-3-2-4-8-25/h2-4,7-8,10-15,19-23,35,37,42,49H,5-6,9,16-18,24H2,1H3,(H,41,44)(H,43,46)/t35?,37?,40-/m0/s1
• InChIKey: IECAZOMUZBGTKW-QSADGQIQSA-N
• XLogP: 8.33
• TPSA: 103.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.85
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[7-[6-[2-[[(2S)-2-methylpyrrolidin-2-yl]-sulfanylmethyl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-1H-quinolin-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl 2-[7-[6-[2-[[(2S)-2-methylpyrrolidin-2-yl]-sulfanylmethyl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-1H-quinolin-2-yl]pyrrolidine-1-carboxylate (CID 173381861) is benzyl 2-[7-[6-[2-[[(2S)-2-methylpyrrolidin-2-yl]-sulfanylmethyl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-1H-quinolin-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl 2-[7-[6-[2-[[(2S)-2-methylpyrrolidin-2-yl]-sulfanylmethyl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-1H-quinolin-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl 2-[7-[6-[2-[[(2S)-2-methylpyrrolidin-2-yl]-sulfanylmethyl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-1H-quinolin-2-yl]pyrrolidine-1-carboxylate is C[C@@]1(C(S)c2ncc(-c3ccc4cc(-c5ccc6c(=O)cc(C7CCCN7C(=O)OCc7ccccc7)[nH]c6c5)ccc4c3)[nH]2)CCCN1.

What is the InChIKey of benzyl 2-[7-[6-[2-[[(2S)-2-methylpyrrolidin-2-yl]-sulfanylmethyl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-1H-quinolin-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is IECAZOMUZBGTKW-QSADGQIQSA-N. The full InChI is InChI=1S/C40H39N5O3S/c1-40(16-6-17-42-40)37(49)38-41-23-34(44-38)30-13-12-26-19-27(10-11-28(26)20-30)29-14-15-31-32(21-29)43-33(22-36(31)46)35-9-5-18-45(35)39(47)48-24-25-7-3-2-4-8-25/h2-4,7-8,10-15,19-23,35,37,42,49H,5-6,9,16-18,24H2,1H3,(H,41,44)(H,43,46)/t35?,37?,40-/m0/s1.

What are the key properties of benzyl 2-[7-[6-[2-[[(2S)-2-methylpyrrolidin-2-yl]-sulfanylmethyl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-1H-quinolin-2-yl]pyrrolidine-1-carboxylate?

benzyl 2-[7-[6-[2-[[(2S)-2-methylpyrrolidin-2-yl]-sulfanylmethyl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-1H-quinolin-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 669.85 g/mol, XLogP of 8.33, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[7-[6-[2-[[(2S)-2-methylpyrrolidin-2-yl]-sulfanylmethyl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-1H-quinolin-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 173381861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).