(4S)-4-(4-bromophenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one

C24H29BrN2O2 — CID 1316781

About (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one

(4S)-4-(4-bromophenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one (PubChem CID 1316781) has the molecular formula C24H29BrN2O2 and a molecular weight of 457.41 g/mol. Its IUPAC name is (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one.

Molecular Properties

• Compound Name: (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one
• PubChem CID: 1316781
• Molecular Formula: C24H29BrN2O2
• Molecular Weight: 457.41 g/mol
• Exact Mass: 456.14
• IUPAC Name: (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one
• SMILES: CC1=C(C(=O)N2CCCCC2)[C@@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1
• InChI: InChI=1S/C24H29BrN2O2/c1-15-20(23(29)27-11-5-4-6-12-27)21(16-7-9-17(25)10-8-16)22-18(26-15)13-24(2,3)14-19(22)28/h7-10,21,26H,4-6,11-14H2,1-3H3/t21-/m1/s1
• InChIKey: PYDAZYIJBUWVQL-OAQYLSRUSA-N
• XLogP: 5.07
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.41
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one?

The IUPAC name of (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one (CID 1316781) is (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one.

What is the SMILES notation for (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one?

The canonical SMILES for (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one is CC1=C(C(=O)N2CCCCC2)[C@@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1.

What is the InChIKey of (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one?

The InChIKey is PYDAZYIJBUWVQL-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H29BrN2O2/c1-15-20(23(29)27-11-5-4-6-12-27)21(16-7-9-17(25)10-8-16)22-18(26-15)13-24(2,3)14-19(22)28/h7-10,21,26H,4-6,11-14H2,1-3H3/t21-/m1/s1.

What are the key properties of (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one?

(4S)-4-(4-bromophenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one has a molecular weight of 457.41 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 1316781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).