(6S)-6-tert-butyl-N-[1-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]-3-piperidin-1-ylpropyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

C36H44N4O2S — CID 155321047

About (6S)-6-tert-butyl-N-[1-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]-3-piperidin-1-ylpropyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

(6S)-6-tert-butyl-N-[1-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]-3-piperidin-1-ylpropyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (PubChem CID 155321047) has the molecular formula C36H44N4O2S and a molecular weight of 596.84 g/mol. Its IUPAC name is (6S)-6-tert-butyl-N-[1-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]-3-piperidin-1-ylpropyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-N-[1-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]-3-piperidin-1-ylpropyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
• PubChem CID: 155321047
• Molecular Formula: C36H44N4O2S
• Molecular Weight: 596.84 g/mol
• Exact Mass: 596.32
• IUPAC Name: (6S)-6-tert-butyl-N-[1-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]-3-piperidin-1-ylpropyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
• SMILES: Cc1cc(-c2ccc(C(CCN3CCCCC3)NC(=O)c3cc4cc5c(nc4s3)CC[C@H](C(C)(C)C)C5)cc2)c[nH]c1=O
• InChI: InChI=1S/C36H44N4O2S/c1-23-18-28(22-37-33(23)41)24-8-10-25(11-9-24)31(14-17-40-15-6-5-7-16-40)38-34(42)32-21-27-19-26-20-29(36(2,3)4)12-13-30(26)39-35(27)43-32/h8-11,18-19,21-22,29,31H,5-7,12-17,20H2,1-4H3,(H,37,41)(H,38,42)/t29-,31?/m0/s1
• InChIKey: IECBXMYMUNQYCA-QHSFNAQHSA-N
• XLogP: 7.46
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.84
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-N-[1-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]-3-piperidin-1-ylpropyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?

The IUPAC name of (6S)-6-tert-butyl-N-[1-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]-3-piperidin-1-ylpropyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (CID 155321047) is (6S)-6-tert-butyl-N-[1-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]-3-piperidin-1-ylpropyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.

What is the SMILES notation for (6S)-6-tert-butyl-N-[1-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]-3-piperidin-1-ylpropyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?

The canonical SMILES for (6S)-6-tert-butyl-N-[1-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]-3-piperidin-1-ylpropyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is Cc1cc(-c2ccc(C(CCN3CCCCC3)NC(=O)c3cc4cc5c(nc4s3)CC[C@H](C(C)(C)C)C5)cc2)c[nH]c1=O.

What is the InChIKey of (6S)-6-tert-butyl-N-[1-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]-3-piperidin-1-ylpropyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?

The InChIKey is IECBXMYMUNQYCA-QHSFNAQHSA-N. The full InChI is InChI=1S/C36H44N4O2S/c1-23-18-28(22-37-33(23)41)24-8-10-25(11-9-24)31(14-17-40-15-6-5-7-16-40)38-34(42)32-21-27-19-26-20-29(36(2,3)4)12-13-30(26)39-35(27)43-32/h8-11,18-19,21-22,29,31H,5-7,12-17,20H2,1-4H3,(H,37,41)(H,38,42)/t29-,31?/m0/s1.

What are the key properties of (6S)-6-tert-butyl-N-[1-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]-3-piperidin-1-ylpropyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?

(6S)-6-tert-butyl-N-[1-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]-3-piperidin-1-ylpropyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 596.84 g/mol, XLogP of 7.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-N-[1-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]-3-piperidin-1-ylpropyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 155321047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).