tert-butyl (2S,4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate

C33H42ClN3O5S — CID 170428973

About tert-butyl (2S,4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 170428973) has the molecular formula C33H42ClN3O5S and a molecular weight of 628.24 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate
• PubChem CID: 170428973
• Molecular Formula: C33H42ClN3O5S
• Molecular Weight: 628.24 g/mol
• Exact Mass: 627.25
• IUPAC Name: tert-butyl (2S,4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](N2CCCc3cc(Cl)cc(-c4ccnc5cc(CO)sc45)c32)C[C@@]1(C)CO[C@H]1CCCCO1
• InChI: InChI=1S/C33H42ClN3O5S/c1-32(2,3)42-31(39)37-18-23(17-33(37,4)20-41-28-9-5-6-13-40-28)36-12-7-8-21-14-22(34)15-26(29(21)36)25-10-11-35-27-16-24(19-38)43-30(25)27/h10-11,14-16,23,28,38H,5-9,12-13,17-20H2,1-4H3/t23-,28-,33-/m0/s1
• InChIKey: IDVBMQKJDIWLHS-VMCZBESYSA-N
• XLogP: 7.17
• TPSA: 84.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.24
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate (CID 170428973) is tert-butyl (2S,4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](N2CCCc3cc(Cl)cc(-c4ccnc5cc(CO)sc45)c32)C[C@@]1(C)CO[C@H]1CCCCO1.

What is the InChIKey of tert-butyl (2S,4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate?

The InChIKey is IDVBMQKJDIWLHS-VMCZBESYSA-N. The full InChI is InChI=1S/C33H42ClN3O5S/c1-32(2,3)42-31(39)37-18-23(17-33(37,4)20-41-28-9-5-6-13-40-28)36-12-7-8-21-14-22(34)15-26(29(21)36)25-10-11-35-27-16-24(19-38)43-30(25)27/h10-11,14-16,23,28,38H,5-9,12-13,17-20H2,1-4H3/t23-,28-,33-/m0/s1.

What are the key properties of tert-butyl (2S,4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate?

tert-butyl (2S,4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 628.24 g/mol, XLogP of 7.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 170428973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).