(8aS)-7-[[6-[[5-(2H-pyrrol-3-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(8aS)-7-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;deuterium monohydride;6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinoline-2-carbaldehyde

C79H87N15O10Si2 — CID 160606392

About (8aS)-7-[[6-[[5-(2H-pyrrol-3-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(8aS)-7-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;deuterium monohydride;6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinoline-2-carbaldehyde

(8aS)-7-[[6-[[5-(2H-pyrrol-3-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(8aS)-7-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;deuterium monohydride;6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinoline-2-carbaldehyde (PubChem CID 160606392) has the molecular formula C79H87N15O10Si2 and a molecular weight of 1463.84 g/mol. Its IUPAC name is (8aS)-7-[[6-[[5-(2H-pyrrol-3-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(8aS)-7-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;deuterium monohydride;6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinoline-2-carbaldehyde.

Molecular Properties

• Compound Name: (8aS)-7-[[6-[[5-(2H-pyrrol-3-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(8aS)-7-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;deuterium monohydride;6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinoline-2-carbaldehyde
• PubChem CID: 160606392
• Molecular Formula: C79H87N15O10Si2
• Molecular Weight: 1463.84 g/mol
• Exact Mass: 1462.64
• IUPAC Name: (8aS)-7-[[6-[[5-(2H-pyrrol-3-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(8aS)-7-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;deuterium monohydride;6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinoline-2-carbaldehyde
• SMILES: C[Si](C)(C)CCOCn1nccc1-c1ccc(Oc2ccc3nc(C=O)ccc3c2)nc1.C[Si](C)(C)CCOCn1nccc1-c1ccc(Oc2ccc3nc(CN4CCN5C(=O)OC[C@@H]5C4)ccc3c2)nc1.O=C1OC[C@@H]2CN(Cc3ccc4cc(Oc5ccc(C6=CC=NC6)cn5)ccc4n3)CCN12.[H][2H]
• InChI: InChI=1S/C30H36N6O4Si.C25H23N5O3.C24H26N4O3Si.H2/c1-41(2,3)15-14-38-21-36-28(10-11-32-36)23-5-9-29(31-17-23)40-26-7-8-27-22(16-26)4-6-24(33-27)18-34-12-13-35-25(19-34)20-39-30(35)37;31-25-30-10-9-29(15-21(30)16-32-25)14-20-3-1-17-11-22(4-5-23(17)28-20)33-24-6-2-18(13-27-24)19-7-8-26-12-19;1-32(2,3)13-12-30-17-28-23(10-11-26-28)19-5-9-24(25-15-19)31-21-7-8-22-18(14-21)4-6-20(16-29)27-22;/h4-11,16-17,25H,12-15,18-21H2,1-3H3;1-8,11,13,21H,9-10,12,14-16H2;4-11,14-16H,12-13,17H2,1-3H3;1H/t25-;21-;;/m00../s1/i;;;1+1
• InChIKey: REXRGNBNWKUOBH-ZCVCKNSYSA-N
• XLogP: 14.42
• TPSA: 254.12 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1463.84
LogP ≤ 5	14.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8aS)-7-[[6-[[5-(2H-pyrrol-3-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(8aS)-7-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;deuterium monohydride;6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinoline-2-carbaldehyde?

The IUPAC name of (8aS)-7-[[6-[[5-(2H-pyrrol-3-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(8aS)-7-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;deuterium monohydride;6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinoline-2-carbaldehyde (CID 160606392) is (8aS)-7-[[6-[[5-(2H-pyrrol-3-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(8aS)-7-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;deuterium monohydride;6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinoline-2-carbaldehyde.

What is the SMILES notation for (8aS)-7-[[6-[[5-(2H-pyrrol-3-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(8aS)-7-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;deuterium monohydride;6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinoline-2-carbaldehyde?

The canonical SMILES for (8aS)-7-[[6-[[5-(2H-pyrrol-3-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(8aS)-7-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;deuterium monohydride;6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinoline-2-carbaldehyde is C[Si](C)(C)CCOCn1nccc1-c1ccc(Oc2ccc3nc(C=O)ccc3c2)nc1.C[Si](C)(C)CCOCn1nccc1-c1ccc(Oc2ccc3nc(CN4CCN5C(=O)OC[C@@H]5C4)ccc3c2)nc1.O=C1OC[C@@H]2CN(Cc3ccc4cc(Oc5ccc(C6=CC=NC6)cn5)ccc4n3)CCN12.[H][2H].

What is the InChIKey of (8aS)-7-[[6-[[5-(2H-pyrrol-3-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(8aS)-7-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;deuterium monohydride;6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinoline-2-carbaldehyde?

The InChIKey is REXRGNBNWKUOBH-ZCVCKNSYSA-N. The full InChI is InChI=1S/C30H36N6O4Si.C25H23N5O3.C24H26N4O3Si.H2/c1-41(2,3)15-14-38-21-36-28(10-11-32-36)23-5-9-29(31-17-23)40-26-7-8-27-22(16-26)4-6-24(33-27)18-34-12-13-35-25(19-34)20-39-30(35)37;31-25-30-10-9-29(15-21(30)16-32-25)14-20-3-1-17-11-22(4-5-23(17)28-20)33-24-6-2-18(13-27-24)19-7-8-26-12-19;1-32(2,3)13-12-30-17-28-23(10-11-26-28)19-5-9-24(25-15-19)31-21-7-8-22-18(14-21)4-6-20(16-29)27-22;/h4-11,16-17,25H,12-15,18-21H2,1-3H3;1-8,11,13,21H,9-10,12,14-16H2;4-11,14-16H,12-13,17H2,1-3H3;1H/t25-;21-;;/m00../s1/i;;;1+1.

What are the key properties of (8aS)-7-[[6-[[5-(2H-pyrrol-3-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(8aS)-7-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;deuterium monohydride;6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinoline-2-carbaldehyde?

(8aS)-7-[[6-[[5-(2H-pyrrol-3-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(8aS)-7-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;deuterium monohydride;6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinoline-2-carbaldehyde has a molecular weight of 1463.84 g/mol, XLogP of 14.42, 24 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (8aS)-7-[[6-[[5-(2H-pyrrol-3-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(8aS)-7-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;deuterium monohydride;6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinoline-2-carbaldehyde is sourced from PubChem (CID 160606392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).