(4S)-4-methyl-1-[[2-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-7-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]quinolin-6-yl]methyl]pyrrolidin-2-one

C38H46N6O3 — CID 118464037

About (4S)-4-methyl-1-[[2-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-7-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]quinolin-6-yl]methyl]pyrrolidin-2-one

(4S)-4-methyl-1-[[2-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-7-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]quinolin-6-yl]methyl]pyrrolidin-2-one (PubChem CID 118464037) has the molecular formula C38H46N6O3 and a molecular weight of 634.83 g/mol. Its IUPAC name is (4S)-4-methyl-1-[[2-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-7-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]quinolin-6-yl]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (4S)-4-methyl-1-[[2-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-7-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]quinolin-6-yl]methyl]pyrrolidin-2-one
• PubChem CID: 118464037
• Molecular Formula: C38H46N6O3
• Molecular Weight: 634.83 g/mol
• Exact Mass: 634.36
• IUPAC Name: (4S)-4-methyl-1-[[2-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-7-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]quinolin-6-yl]methyl]pyrrolidin-2-one
• SMILES: CC(C)c1ccc(-c2ccc(Oc3cc4nc(N5CCN(C6CCOCC6)C[C@@H]5C)ccc4cc3CN3C[C@@H](C)CC3=O)cc2)nn1
• InChI: InChI=1S/C38H46N6O3/c1-25(2)33-10-11-34(41-40-33)28-5-8-32(9-6-28)47-36-21-35-29(20-30(36)24-43-22-26(3)19-38(43)45)7-12-37(39-35)44-16-15-42(23-27(44)4)31-13-17-46-18-14-31/h5-12,20-21,25-27,31H,13-19,22-24H2,1-4H3/t26-,27-/m0/s1
• InChIKey: LJWHYCPCFCFILD-SVBPBHIXSA-N
• XLogP: 6.67
• TPSA: 83.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.83
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-1-[[2-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-7-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]quinolin-6-yl]methyl]pyrrolidin-2-one?

The IUPAC name of (4S)-4-methyl-1-[[2-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-7-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]quinolin-6-yl]methyl]pyrrolidin-2-one (CID 118464037) is (4S)-4-methyl-1-[[2-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-7-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]quinolin-6-yl]methyl]pyrrolidin-2-one.

What is the SMILES notation for (4S)-4-methyl-1-[[2-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-7-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]quinolin-6-yl]methyl]pyrrolidin-2-one?

The canonical SMILES for (4S)-4-methyl-1-[[2-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-7-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]quinolin-6-yl]methyl]pyrrolidin-2-one is CC(C)c1ccc(-c2ccc(Oc3cc4nc(N5CCN(C6CCOCC6)C[C@@H]5C)ccc4cc3CN3C[C@@H](C)CC3=O)cc2)nn1.

What is the InChIKey of (4S)-4-methyl-1-[[2-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-7-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]quinolin-6-yl]methyl]pyrrolidin-2-one?

The InChIKey is LJWHYCPCFCFILD-SVBPBHIXSA-N. The full InChI is InChI=1S/C38H46N6O3/c1-25(2)33-10-11-34(41-40-33)28-5-8-32(9-6-28)47-36-21-35-29(20-30(36)24-43-22-26(3)19-38(43)45)7-12-37(39-35)44-16-15-42(23-27(44)4)31-13-17-46-18-14-31/h5-12,20-21,25-27,31H,13-19,22-24H2,1-4H3/t26-,27-/m0/s1.

What are the key properties of (4S)-4-methyl-1-[[2-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-7-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]quinolin-6-yl]methyl]pyrrolidin-2-one?

(4S)-4-methyl-1-[[2-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-7-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]quinolin-6-yl]methyl]pyrrolidin-2-one has a molecular weight of 634.83 g/mol, XLogP of 6.67, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-methyl-1-[[2-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-7-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]quinolin-6-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 118464037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).