4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-N',N'-dimethylethane-1,2-diamine;4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-1H-pyridin-2-one;4-[6-methoxy-2-methyl-4-(2-propan-2-yloxy-4-pyridinyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

C103H98N20O12 — CID 158722792

About 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-N',N'-dimethylethane-1,2-diamine;4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-1H-pyridin-2-one;4-[6-methoxy-2-methyl-4-(2-propan-2-yloxy-4-pyridinyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-N',N'-dimethylethane-1,2-diamine;4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-1H-pyridin-2-one;4-[6-methoxy-2-methyl-4-(2-propan-2-yloxy-4-pyridinyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 158722792) has the molecular formula C103H98N20O12 and a molecular weight of 1808.04 g/mol. Its IUPAC name is 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-N',N'-dimethylethane-1,2-diamine;4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-1H-pyridin-2-one;4-[6-methoxy-2-methyl-4-(2-propan-2-yloxy-4-pyridinyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

• Compound Name: 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-N',N'-dimethylethane-1,2-diamine;4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-1H-pyridin-2-one;4-[6-methoxy-2-methyl-4-(2-propan-2-yloxy-4-pyridinyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
• PubChem CID: 158722792
• Molecular Formula: C103H98N20O12
• Molecular Weight: 1808.04 g/mol
• Exact Mass: 1806.77
• IUPAC Name: 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-N',N'-dimethylethane-1,2-diamine;4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-1H-pyridin-2-one;4-[6-methoxy-2-methyl-4-(2-propan-2-yloxy-4-pyridinyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
• SMILES: COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc[nH]c(=O)c3)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(NCCN(C)C)c4ccccc34)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cccc4c3OCCO4)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc(OC(C)C)c3)c12
• InChI: InChI=1S/C31H32N6O2.C25H25N5O3.C25H22N4O4.C22H19N5O3/c1-17-28(18(2)39-36-17)24-15-26-23(16-27(24)38-6)29-30(33-19(3)34-31(29)35-26)22-11-12-25(32-13-14-37(4)5)21-10-8-7-9-20(21)22;1-12(2)32-21-9-16(7-8-26-21)24-23-17-11-20(31-6)18(22-13(3)30-33-14(22)4)10-19(17)29-25(23)28-15(5)27-24;1-12-21(13(2)33-29-12)17-10-18-16(11-20(17)30-4)22-23(26-14(3)27-25(22)28-18)15-6-5-7-19-24(15)32-9-8-31-19;1-10-19(11(2)30-27-10)15-8-16-14(9-17(15)29-4)20-21(13-5-6-23-18(28)7-13)24-12(3)25-22(20)26-16/h7-12,15-16,32H,13-14H2,1-6H3,(H,33,34,35);7-12H,1-6H3,(H,27,28,29);5-7,10-11H,8-9H2,1-4H3,(H,26,27,28);5-9H,1-4H3,(H,23,28)(H,24,25,26)
• InChIKey: IKCXQXGJYYHGOP-UHFFFAOYSA-N
• XLogP: 21.24
• TPSA: 396.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1808.04
LogP ≤ 5	21.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-N',N'-dimethylethane-1,2-diamine;4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-1H-pyridin-2-one;4-[6-methoxy-2-methyl-4-(2-propan-2-yloxy-4-pyridinyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?

The IUPAC name of 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-N',N'-dimethylethane-1,2-diamine;4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-1H-pyridin-2-one;4-[6-methoxy-2-methyl-4-(2-propan-2-yloxy-4-pyridinyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (CID 158722792) is 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-N',N'-dimethylethane-1,2-diamine;4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-1H-pyridin-2-one;4-[6-methoxy-2-methyl-4-(2-propan-2-yloxy-4-pyridinyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.

What is the SMILES notation for 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-N',N'-dimethylethane-1,2-diamine;4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-1H-pyridin-2-one;4-[6-methoxy-2-methyl-4-(2-propan-2-yloxy-4-pyridinyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?

The canonical SMILES for 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-N',N'-dimethylethane-1,2-diamine;4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-1H-pyridin-2-one;4-[6-methoxy-2-methyl-4-(2-propan-2-yloxy-4-pyridinyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc[nH]c(=O)c3)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(NCCN(C)C)c4ccccc34)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cccc4c3OCCO4)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc(OC(C)C)c3)c12.

What is the InChIKey of 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-N',N'-dimethylethane-1,2-diamine;4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-1H-pyridin-2-one;4-[6-methoxy-2-methyl-4-(2-propan-2-yloxy-4-pyridinyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?

The InChIKey is IKCXQXGJYYHGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O2.C25H25N5O3.C25H22N4O4.C22H19N5O3/c1-17-28(18(2)39-36-17)24-15-26-23(16-27(24)38-6)29-30(33-19(3)34-31(29)35-26)22-11-12-25(32-13-14-37(4)5)21-10-8-7-9-20(21)22;1-12(2)32-21-9-16(7-8-26-21)24-23-17-11-20(31-6)18(22-13(3)30-33-14(22)4)10-19(17)29-25(23)28-15(5)27-24;1-12-21(13(2)33-29-12)17-10-18-16(11-20(17)30-4)22-23(26-14(3)27-25(22)28-18)15-6-5-7-19-24(15)32-9-8-31-19;1-10-19(11(2)30-27-10)15-8-16-14(9-17(15)29-4)20-21(13-5-6-23-18(28)7-13)24-12(3)25-22(20)26-16/h7-12,15-16,32H,13-14H2,1-6H3,(H,33,34,35);7-12H,1-6H3,(H,27,28,29);5-7,10-11H,8-9H2,1-4H3,(H,26,27,28);5-9H,1-4H3,(H,23,28)(H,24,25,26).

What are the key properties of 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-N',N'-dimethylethane-1,2-diamine;4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-1H-pyridin-2-one;4-[6-methoxy-2-methyl-4-(2-propan-2-yloxy-4-pyridinyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?

4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-N',N'-dimethylethane-1,2-diamine;4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-1H-pyridin-2-one;4-[6-methoxy-2-methyl-4-(2-propan-2-yloxy-4-pyridinyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 1808.04 g/mol, XLogP of 21.24, 18 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-N',N'-dimethylethane-1,2-diamine;4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-1H-pyridin-2-one;4-[6-methoxy-2-methyl-4-(2-propan-2-yloxy-4-pyridinyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 158722792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).