(4aR,5S)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-[2-(4-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C30H34FN3O3 — CID 99728738

About (4aR,5S)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-[2-(4-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aR,5S)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-[2-(4-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 99728738) has the molecular formula C30H34FN3O3 and a molecular weight of 503.62 g/mol. Its IUPAC name is (4aR,5S)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-[2-(4-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: (4aR,5S)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-[2-(4-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• PubChem CID: 99728738
• Molecular Formula: C30H34FN3O3
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.26
• IUPAC Name: (4aR,5S)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-[2-(4-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• SMILES: COc1ccc(CCNC(=O)[C@H]2Cc3ccc(OC)cc3N3CCN(Cc4ccc(F)cc4)C[C@@H]23)cc1
• InChI: InChI=1S/C30H34FN3O3/c1-36-25-10-5-21(6-11-25)13-14-32-30(35)27-17-23-7-12-26(37-2)18-28(23)34-16-15-33(20-29(27)34)19-22-3-8-24(31)9-4-22/h3-12,18,27,29H,13-17,19-20H2,1-2H3,(H,32,35)/t27-,29-/m0/s1
• InChIKey: ZBCQQZFUUBIYLQ-YTMVLYRLSA-N
• XLogP: 4.06
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-[2-(4-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The IUPAC name of (4aR,5S)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-[2-(4-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 99728738) is (4aR,5S)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-[2-(4-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

What is the SMILES notation for (4aR,5S)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-[2-(4-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The canonical SMILES for (4aR,5S)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-[2-(4-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is COc1ccc(CCNC(=O)[C@H]2Cc3ccc(OC)cc3N3CCN(Cc4ccc(F)cc4)C[C@@H]23)cc1.

What is the InChIKey of (4aR,5S)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-[2-(4-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The InChIKey is ZBCQQZFUUBIYLQ-YTMVLYRLSA-N. The full InChI is InChI=1S/C30H34FN3O3/c1-36-25-10-5-21(6-11-25)13-14-32-30(35)27-17-23-7-12-26(37-2)18-28(23)34-16-15-33(20-29(27)34)19-22-3-8-24(31)9-4-22/h3-12,18,27,29H,13-17,19-20H2,1-2H3,(H,32,35)/t27-,29-/m0/s1.

What are the key properties of (4aR,5S)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-[2-(4-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

(4aR,5S)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-[2-(4-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 503.62 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5S)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-[2-(4-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 99728738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).