[8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]-[(3S)-3,4-dimethylpiperazin-1-yl]methanone;[8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl] formate;(2S)-1,2-dimethylpiperidine;methane

C67H79N11O11 — CID 162174080

About [8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]-[(3S)-3,4-dimethylpiperazin-1-yl]methanone;[8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl] formate;(2S)-1,2-dimethylpiperidine;methane

[8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]-[(3S)-3,4-dimethylpiperazin-1-yl]methanone;[8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl] formate;(2S)-1,2-dimethylpiperidine;methane (PubChem CID 162174080) has the molecular formula C67H79N11O11 and a molecular weight of 1214.43 g/mol. Its IUPAC name is [8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]-[(3S)-3,4-dimethylpiperazin-1-yl]methanone;[8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl] formate;(2S)-1,2-dimethylpiperidine;methane.

Molecular Properties

• Compound Name: [8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]-[(3S)-3,4-dimethylpiperazin-1-yl]methanone;[8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl] formate;(2S)-1,2-dimethylpiperidine;methane
• PubChem CID: 162174080
• Molecular Formula: C67H79N11O11
• Molecular Weight: 1214.43 g/mol
• Exact Mass: 1213.60
• IUPAC Name: [8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]-[(3S)-3,4-dimethylpiperazin-1-yl]methanone;[8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl] formate;(2S)-1,2-dimethylpiperidine;methane
• SMILES: C.C.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(C(=O)N4CCN(C)[C@@H](C)C4)c4c3OCCO4)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(OC=O)c4c3OCCO4)c12.C[C@H]1CCCCN1C
• InChI: InChI=1S/C32H34N6O5.C26H22N4O6.C7H15N.2CH4/c1-16-15-38(10-9-37(16)5)32(39)21-8-7-20(29-30(21)42-12-11-41-29)28-27-22-14-25(40-6)23(26-17(2)36-43-18(26)3)13-24(22)35-31(27)34-19(4)33-28;1-12-21(13(2)36-30-12)17-9-18-16(10-20(17)32-4)22-23(27-14(3)28-26(22)29-18)15-5-6-19(35-11-31)25-24(15)33-7-8-34-25;1-7-5-3-4-6-8(7)2;;/h7-8,13-14,16H,9-12,15H2,1-6H3,(H,33,34,35);5-6,9-11H,7-8H2,1-4H3,(H,27,28,29);7H,3-6H2,1-2H3;2*1H4/t16-;;7-;;/m0.0../s1
• InChIKey: ZODVDXJOVTXCLV-UHKFXOCZSA-N
• XLogP: 12.35
• TPSA: 243.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1214.43
LogP ≤ 5	12.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]-[(3S)-3,4-dimethylpiperazin-1-yl]methanone;[8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl] formate;(2S)-1,2-dimethylpiperidine;methane?

The IUPAC name of [8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]-[(3S)-3,4-dimethylpiperazin-1-yl]methanone;[8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl] formate;(2S)-1,2-dimethylpiperidine;methane (CID 162174080) is [8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]-[(3S)-3,4-dimethylpiperazin-1-yl]methanone;[8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl] formate;(2S)-1,2-dimethylpiperidine;methane.

What is the SMILES notation for [8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]-[(3S)-3,4-dimethylpiperazin-1-yl]methanone;[8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl] formate;(2S)-1,2-dimethylpiperidine;methane?

The canonical SMILES for [8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]-[(3S)-3,4-dimethylpiperazin-1-yl]methanone;[8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl] formate;(2S)-1,2-dimethylpiperidine;methane is C.C.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(C(=O)N4CCN(C)[C@@H](C)C4)c4c3OCCO4)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(OC=O)c4c3OCCO4)c12.C[C@H]1CCCCN1C.

What is the InChIKey of [8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]-[(3S)-3,4-dimethylpiperazin-1-yl]methanone;[8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl] formate;(2S)-1,2-dimethylpiperidine;methane?

The InChIKey is ZODVDXJOVTXCLV-UHKFXOCZSA-N. The full InChI is InChI=1S/C32H34N6O5.C26H22N4O6.C7H15N.2CH4/c1-16-15-38(10-9-37(16)5)32(39)21-8-7-20(29-30(21)42-12-11-41-29)28-27-22-14-25(40-6)23(26-17(2)36-43-18(26)3)13-24(22)35-31(27)34-19(4)33-28;1-12-21(13(2)36-30-12)17-9-18-16(10-20(17)32-4)22-23(27-14(3)28-26(22)29-18)15-5-6-19(35-11-31)25-24(15)33-7-8-34-25;1-7-5-3-4-6-8(7)2;;/h7-8,13-14,16H,9-12,15H2,1-6H3,(H,33,34,35);5-6,9-11H,7-8H2,1-4H3,(H,27,28,29);7H,3-6H2,1-2H3;2*1H4/t16-;;7-;;/m0.0../s1.

What are the key properties of [8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]-[(3S)-3,4-dimethylpiperazin-1-yl]methanone;[8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl] formate;(2S)-1,2-dimethylpiperidine;methane?

[8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]-[(3S)-3,4-dimethylpiperazin-1-yl]methanone;[8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl] formate;(2S)-1,2-dimethylpiperidine;methane has a molecular weight of 1214.43 g/mol, XLogP of 12.35, 9 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]-[(3S)-3,4-dimethylpiperazin-1-yl]methanone;[8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl] formate;(2S)-1,2-dimethylpiperidine;methane is sourced from PubChem (CID 162174080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).