tert-butyl (2S)-2-methylpiperidine-1-carboxylate;[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;[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-methylpiperazin-1-yl]methanone;methane

C70H83N11O13 — CID 161477142

About tert-butyl (2S)-2-methylpiperidine-1-carboxylate;[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;[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-methylpiperazin-1-yl]methanone;methane

tert-butyl (2S)-2-methylpiperidine-1-carboxylate;[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;[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-methylpiperazin-1-yl]methanone;methane (PubChem CID 161477142) has the molecular formula C70H83N11O13 and a molecular weight of 1286.50 g/mol. Its IUPAC name is tert-butyl (2S)-2-methylpiperidine-1-carboxylate;[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;[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-methylpiperazin-1-yl]methanone;methane.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-methylpiperidine-1-carboxylate;[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;[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-methylpiperazin-1-yl]methanone;methane
• PubChem CID: 161477142
• Molecular Formula: C70H83N11O13
• Molecular Weight: 1286.50 g/mol
• Exact Mass: 1285.62
• IUPAC Name: tert-butyl (2S)-2-methylpiperidine-1-carboxylate;[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;[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-methylpiperazin-1-yl]methanone;methane
• SMILES: C.C.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(C(=O)N4CCN[C@@H](C)C4)c4c3OCCO4)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(OC=O)c4c3OCCO4)c12.C[C@H]1CCCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H32N6O5.C26H22N4O6.C11H21NO2.2CH4/c1-15-14-37(9-8-32-15)31(38)20-7-6-19(28-29(20)41-11-10-40-28)27-26-21-13-24(39-5)22(25-16(2)36-42-17(25)3)12-23(21)35-30(26)34-18(4)33-27;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;1-9-7-5-6-8-12(9)10(13)14-11(2,3)4;;/h6-7,12-13,15,32H,8-11,14H2,1-5H3,(H,33,34,35);5-6,9-11H,7-8H2,1-4H3,(H,27,28,29);9H,5-8H2,1-4H3;2*1H4/t15-;;9-;;/m0.0../s1
• InChIKey: WDWCUBLRZIMDQN-BXDVMEHWSA-N
• XLogP: 13.31
• TPSA: 278.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1286.50
LogP ≤ 5	13.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-methylpiperidine-1-carboxylate;[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;[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-methylpiperazin-1-yl]methanone;methane?

The IUPAC name of tert-butyl (2S)-2-methylpiperidine-1-carboxylate;[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;[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-methylpiperazin-1-yl]methanone;methane (CID 161477142) is tert-butyl (2S)-2-methylpiperidine-1-carboxylate;[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;[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-methylpiperazin-1-yl]methanone;methane.

What is the SMILES notation for tert-butyl (2S)-2-methylpiperidine-1-carboxylate;[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;[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-methylpiperazin-1-yl]methanone;methane?

The canonical SMILES for tert-butyl (2S)-2-methylpiperidine-1-carboxylate;[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;[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-methylpiperazin-1-yl]methanone;methane is C.C.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(C(=O)N4CCN[C@@H](C)C4)c4c3OCCO4)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(OC=O)c4c3OCCO4)c12.C[C@H]1CCCCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-methylpiperidine-1-carboxylate;[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;[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-methylpiperazin-1-yl]methanone;methane?

The InChIKey is WDWCUBLRZIMDQN-BXDVMEHWSA-N. The full InChI is InChI=1S/C31H32N6O5.C26H22N4O6.C11H21NO2.2CH4/c1-15-14-37(9-8-32-15)31(38)20-7-6-19(28-29(20)41-11-10-40-28)27-26-21-13-24(39-5)22(25-16(2)36-42-17(25)3)12-23(21)35-30(26)34-18(4)33-27;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;1-9-7-5-6-8-12(9)10(13)14-11(2,3)4;;/h6-7,12-13,15,32H,8-11,14H2,1-5H3,(H,33,34,35);5-6,9-11H,7-8H2,1-4H3,(H,27,28,29);9H,5-8H2,1-4H3;2*1H4/t15-;;9-;;/m0.0../s1.

What are the key properties of tert-butyl (2S)-2-methylpiperidine-1-carboxylate;[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;[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-methylpiperazin-1-yl]methanone;methane?

tert-butyl (2S)-2-methylpiperidine-1-carboxylate;[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;[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-methylpiperazin-1-yl]methanone;methane has a molecular weight of 1286.50 g/mol, XLogP of 13.31, 9 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-methylpiperidine-1-carboxylate;[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;[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-methylpiperazin-1-yl]methanone;methane is sourced from PubChem (CID 161477142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).