formic acid;1-[(2R,4S)-4-(4-methylanilino)-6-[4-(piperidin-1-ylmethyl)phenyl]-2-propyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

C34H43N3O3 — CID 157139304

About formic acid;1-[(2R,4S)-4-(4-methylanilino)-6-[4-(piperidin-1-ylmethyl)phenyl]-2-propyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

formic acid;1-[(2R,4S)-4-(4-methylanilino)-6-[4-(piperidin-1-ylmethyl)phenyl]-2-propyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 157139304) has the molecular formula C34H43N3O3 and a molecular weight of 541.74 g/mol. Its IUPAC name is formic acid;1-[(2R,4S)-4-(4-methylanilino)-6-[4-(piperidin-1-ylmethyl)phenyl]-2-propyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

• Compound Name: formic acid;1-[(2R,4S)-4-(4-methylanilino)-6-[4-(piperidin-1-ylmethyl)phenyl]-2-propyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
• PubChem CID: 157139304
• Molecular Formula: C34H43N3O3
• Molecular Weight: 541.74 g/mol
• Exact Mass: 541.33
• IUPAC Name: formic acid;1-[(2R,4S)-4-(4-methylanilino)-6-[4-(piperidin-1-ylmethyl)phenyl]-2-propyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
• SMILES: CCC[C@@H]1C[C@H](Nc2ccc(C)cc2)c2cc(-c3ccc(CN4CCCCC4)cc3)ccc2N1C(C)=O.O=CO
• InChI: InChI=1S/C33H41N3O.CH2O2/c1-4-8-30-22-32(34-29-16-9-24(2)10-17-29)31-21-28(15-18-33(31)36(30)25(3)37)27-13-11-26(12-14-27)23-35-19-6-5-7-20-35;2-1-3/h9-18,21,30,32,34H,4-8,19-20,22-23H2,1-3H3;1H,(H,2,3)/t30-,32+;/m1./s1
• InChIKey: AJZSFOFIPWPZNJ-YJMJPULGSA-N
• XLogP: 7.43
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.74
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of formic acid;1-[(2R,4S)-4-(4-methylanilino)-6-[4-(piperidin-1-ylmethyl)phenyl]-2-propyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?

The IUPAC name of formic acid;1-[(2R,4S)-4-(4-methylanilino)-6-[4-(piperidin-1-ylmethyl)phenyl]-2-propyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 157139304) is formic acid;1-[(2R,4S)-4-(4-methylanilino)-6-[4-(piperidin-1-ylmethyl)phenyl]-2-propyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.

What is the SMILES notation for formic acid;1-[(2R,4S)-4-(4-methylanilino)-6-[4-(piperidin-1-ylmethyl)phenyl]-2-propyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?

The canonical SMILES for formic acid;1-[(2R,4S)-4-(4-methylanilino)-6-[4-(piperidin-1-ylmethyl)phenyl]-2-propyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is CCC[C@@H]1C[C@H](Nc2ccc(C)cc2)c2cc(-c3ccc(CN4CCCCC4)cc3)ccc2N1C(C)=O.O=CO.

What is the InChIKey of formic acid;1-[(2R,4S)-4-(4-methylanilino)-6-[4-(piperidin-1-ylmethyl)phenyl]-2-propyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?

The InChIKey is AJZSFOFIPWPZNJ-YJMJPULGSA-N. The full InChI is InChI=1S/C33H41N3O.CH2O2/c1-4-8-30-22-32(34-29-16-9-24(2)10-17-29)31-21-28(15-18-33(31)36(30)25(3)37)27-13-11-26(12-14-27)23-35-19-6-5-7-20-35;2-1-3/h9-18,21,30,32,34H,4-8,19-20,22-23H2,1-3H3;1H,(H,2,3)/t30-,32+;/m1./s1.

What are the key properties of formic acid;1-[(2R,4S)-4-(4-methylanilino)-6-[4-(piperidin-1-ylmethyl)phenyl]-2-propyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?

formic acid;1-[(2R,4S)-4-(4-methylanilino)-6-[4-(piperidin-1-ylmethyl)phenyl]-2-propyl-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 541.74 g/mol, XLogP of 7.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;1-[(2R,4S)-4-(4-methylanilino)-6-[4-(piperidin-1-ylmethyl)phenyl]-2-propyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 157139304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).