3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-3,4,6,7,8,9-hexahydro-2H-pyrido[3,4-b]indolizin-1-one

C36H42N8O4 — CID 175921439

About 3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-3,4,6,7,8,9-hexahydro-2H-pyrido[3,4-b]indolizin-1-one

3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-3,4,6,7,8,9-hexahydro-2H-pyrido[3,4-b]indolizin-1-one (PubChem CID 175921439) has the molecular formula C36H42N8O4 and a molecular weight of 650.78 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-3,4,6,7,8,9-hexahydro-2H-pyrido[3,4-b]indolizin-1-one.

Molecular Properties

• Compound Name: 3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-3,4,6,7,8,9-hexahydro-2H-pyrido[3,4-b]indolizin-1-one
• PubChem CID: 175921439
• Molecular Formula: C36H42N8O4
• Molecular Weight: 650.78 g/mol
• Exact Mass: 650.33
• IUPAC Name: 3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-3,4,6,7,8,9-hexahydro-2H-pyrido[3,4-b]indolizin-1-one
• SMILES: C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(C4Cc5c(cc6n5CCCC6)C(=O)N4)c3CO)cn(C)c2=O)nc1
• InChI: InChI=1S/C36H42N8O4/c1-22-17-42(26-20-48-21-26)11-12-43(22)25-6-7-33(38-16-25)39-31-13-23(18-41(2)36(31)47)27-8-9-37-34(29(27)19-45)30-15-32-28(35(46)40-30)14-24-5-3-4-10-44(24)32/h6-9,13-14,16,18,22,26,30,45H,3-5,10-12,15,17,19-21H2,1-2H3,(H,38,39)(H,40,46)/t22-,30?/m0/s1
• InChIKey: VAFNBPLXXHLNST-VUUJKMBOSA-N
• XLogP: 3.15
• TPSA: 129.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.78
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-3,4,6,7,8,9-hexahydro-2H-pyrido[3,4-b]indolizin-1-one?

The IUPAC name of 3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-3,4,6,7,8,9-hexahydro-2H-pyrido[3,4-b]indolizin-1-one (CID 175921439) is 3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-3,4,6,7,8,9-hexahydro-2H-pyrido[3,4-b]indolizin-1-one.

What is the SMILES notation for 3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-3,4,6,7,8,9-hexahydro-2H-pyrido[3,4-b]indolizin-1-one?

The canonical SMILES for 3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-3,4,6,7,8,9-hexahydro-2H-pyrido[3,4-b]indolizin-1-one is C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(C4Cc5c(cc6n5CCCC6)C(=O)N4)c3CO)cn(C)c2=O)nc1.

What is the InChIKey of 3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-3,4,6,7,8,9-hexahydro-2H-pyrido[3,4-b]indolizin-1-one?

The InChIKey is VAFNBPLXXHLNST-VUUJKMBOSA-N. The full InChI is InChI=1S/C36H42N8O4/c1-22-17-42(26-20-48-21-26)11-12-43(22)25-6-7-33(38-16-25)39-31-13-23(18-41(2)36(31)47)27-8-9-37-34(29(27)19-45)30-15-32-28(35(46)40-30)14-24-5-3-4-10-44(24)32/h6-9,13-14,16,18,22,26,30,45H,3-5,10-12,15,17,19-21H2,1-2H3,(H,38,39)(H,40,46)/t22-,30?/m0/s1.

What are the key properties of 3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-3,4,6,7,8,9-hexahydro-2H-pyrido[3,4-b]indolizin-1-one?

3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-3,4,6,7,8,9-hexahydro-2H-pyrido[3,4-b]indolizin-1-one has a molecular weight of 650.78 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-3,4,6,7,8,9-hexahydro-2H-pyrido[3,4-b]indolizin-1-one is sourced from PubChem (CID 175921439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).