7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indole-2-carboxylic acid;[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]-(4-hydroxypiperidin-1-yl)methanone;piperidin-4-ol

C62H58N12O9 — CID 158274794

About 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indole-2-carboxylic acid;[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]-(4-hydroxypiperidin-1-yl)methanone;piperidin-4-ol

7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indole-2-carboxylic acid;[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]-(4-hydroxypiperidin-1-yl)methanone;piperidin-4-ol (PubChem CID 158274794) has the molecular formula C62H58N12O9 and a molecular weight of 1115.22 g/mol. Its IUPAC name is 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indole-2-carboxylic acid;[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]-(4-hydroxypiperidin-1-yl)methanone;piperidin-4-ol.

Molecular Properties

• Compound Name: 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indole-2-carboxylic acid;[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]-(4-hydroxypiperidin-1-yl)methanone;piperidin-4-ol
• PubChem CID: 158274794
• Molecular Formula: C62H58N12O9
• Molecular Weight: 1115.22 g/mol
• Exact Mass: 1114.44
• IUPAC Name: 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indole-2-carboxylic acid;[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]-(4-hydroxypiperidin-1-yl)methanone;piperidin-4-ol
• SMILES: COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C(=O)N3CCC(O)CC3)nc(-c3ccnc4ccccc34)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C(=O)O)nc(-c3ccnc4ccccc34)c12.OC1CCNCC1
• InChI: InChI=1S/C31H28N6O4.C26H19N5O4.C5H11NO/c1-16-26(17(2)41-36-16)22-14-24-21(15-25(22)40-3)27-28(20-8-11-32-23-7-5-4-6-19(20)23)34-30(35-29(27)33-24)31(39)37-12-9-18(38)10-13-37;1-12-21(13(2)35-31-12)17-10-19-16(11-20(17)34-3)22-23(29-25(26(32)33)30-24(22)28-19)15-8-9-27-18-7-5-4-6-14(15)18;7-5-1-3-6-4-2-5/h4-8,11,14-15,18,38H,9-10,12-13H2,1-3H3,(H,33,34,35);4-11H,1-3H3,(H,32,33)(H,28,29,30);5-7H,1-4H2
• InChIKey: GJMAJGKNSRMKFU-UHFFFAOYSA-N
• XLogP: 10.24
• TPSA: 289.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1115.22
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indole-2-carboxylic acid;[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]-(4-hydroxypiperidin-1-yl)methanone;piperidin-4-ol?

The IUPAC name of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indole-2-carboxylic acid;[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]-(4-hydroxypiperidin-1-yl)methanone;piperidin-4-ol (CID 158274794) is 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indole-2-carboxylic acid;[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]-(4-hydroxypiperidin-1-yl)methanone;piperidin-4-ol.

What is the SMILES notation for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indole-2-carboxylic acid;[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]-(4-hydroxypiperidin-1-yl)methanone;piperidin-4-ol?

The canonical SMILES for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indole-2-carboxylic acid;[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]-(4-hydroxypiperidin-1-yl)methanone;piperidin-4-ol is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C(=O)N3CCC(O)CC3)nc(-c3ccnc4ccccc34)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C(=O)O)nc(-c3ccnc4ccccc34)c12.OC1CCNCC1.

What is the InChIKey of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indole-2-carboxylic acid;[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]-(4-hydroxypiperidin-1-yl)methanone;piperidin-4-ol?

The InChIKey is GJMAJGKNSRMKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O4.C26H19N5O4.C5H11NO/c1-16-26(17(2)41-36-16)22-14-24-21(15-25(22)40-3)27-28(20-8-11-32-23-7-5-4-6-19(20)23)34-30(35-29(27)33-24)31(39)37-12-9-18(38)10-13-37;1-12-21(13(2)35-31-12)17-10-19-16(11-20(17)34-3)22-23(29-25(26(32)33)30-24(22)28-19)15-8-9-27-18-7-5-4-6-14(15)18;7-5-1-3-6-4-2-5/h4-8,11,14-15,18,38H,9-10,12-13H2,1-3H3,(H,33,34,35);4-11H,1-3H3,(H,32,33)(H,28,29,30);5-7H,1-4H2.

What are the key properties of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indole-2-carboxylic acid;[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]-(4-hydroxypiperidin-1-yl)methanone;piperidin-4-ol?

7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indole-2-carboxylic acid;[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]-(4-hydroxypiperidin-1-yl)methanone;piperidin-4-ol has a molecular weight of 1115.22 g/mol, XLogP of 10.24, 8 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indole-2-carboxylic acid;[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]-(4-hydroxypiperidin-1-yl)methanone;piperidin-4-ol is sourced from PubChem (CID 158274794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).