tert-butyl 3-[6-cyano-8-[2-[(1S)-1-hydroxyethyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate

C28H32N4O3S — CID 170428932

About tert-butyl 3-[6-cyano-8-[2-[(1S)-1-hydroxyethyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[6-cyano-8-[2-[(1S)-1-hydroxyethyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 170428932) has the molecular formula C28H32N4O3S and a molecular weight of 504.66 g/mol. Its IUPAC name is tert-butyl 3-[6-cyano-8-[2-[(1S)-1-hydroxyethyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[6-cyano-8-[2-[(1S)-1-hydroxyethyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 170428932
• Molecular Formula: C28H32N4O3S
• Molecular Weight: 504.66 g/mol
• Exact Mass: 504.22
• IUPAC Name: tert-butyl 3-[6-cyano-8-[2-[(1S)-1-hydroxyethyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate
• SMILES: C[C@H](O)c1cc2nccc(-c3cc(C#N)cc4c3N(C3CCN(C(=O)OC(C)(C)C)C3)CCC4)c2s1
• InChI: InChI=1S/C28H32N4O3S/c1-17(33)24-14-23-26(36-24)21(7-9-30-23)22-13-18(15-29)12-19-6-5-10-32(25(19)22)20-8-11-31(16-20)27(34)35-28(2,3)4/h7,9,12-14,17,20,33H,5-6,8,10-11,16H2,1-4H3/t17-,20?/m0/s1
• InChIKey: ULXXLZDNIPKOBB-DIMJTDRSSA-N
• XLogP: 5.65
• TPSA: 89.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.66
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[6-cyano-8-[2-[(1S)-1-hydroxyethyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate (CID 170428932) is tert-butyl 3-[6-cyano-8-[2-[(1S)-1-hydroxyethyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[6-cyano-8-[2-[(1S)-1-hydroxyethyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate is C[C@H](O)c1cc2nccc(-c3cc(C#N)cc4c3N(C3CCN(C(=O)OC(C)(C)C)C3)CCC4)c2s1.

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

The InChIKey is ULXXLZDNIPKOBB-DIMJTDRSSA-N. The full InChI is InChI=1S/C28H32N4O3S/c1-17(33)24-14-23-26(36-24)21(7-9-30-23)22-13-18(15-29)12-19-6-5-10-32(25(19)22)20-8-11-31(16-20)27(34)35-28(2,3)4/h7,9,12-14,17,20,33H,5-6,8,10-11,16H2,1-4H3/t17-,20?/m0/s1.

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

tert-butyl 3-[6-cyano-8-[2-[(1S)-1-hydroxyethyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 504.66 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6-cyano-8-[2-[(1S)-1-hydroxyethyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 170428932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).