4-[4-(6-chloroquinolin-4-yl)-6-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

C31H30ClN7O2 — CID 90395815

About 4-[4-(6-chloroquinolin-4-yl)-6-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

4-[4-(6-chloroquinolin-4-yl)-6-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 90395815) has the molecular formula C31H30ClN7O2 and a molecular weight of 568.08 g/mol. Its IUPAC name is 4-[4-(6-chloroquinolin-4-yl)-6-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

• Compound Name: 4-[4-(6-chloroquinolin-4-yl)-6-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
• PubChem CID: 90395815
• Molecular Formula: C31H30ClN7O2
• Molecular Weight: 568.08 g/mol
• Exact Mass: 567.21
• IUPAC Name: 4-[4-(6-chloroquinolin-4-yl)-6-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
• SMILES: COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(CN3CCN(C)CC3)nc(-c3ccnc4ccc(Cl)cc34)c12
• InChI: InChI=1S/C31H30ClN7O2/c1-17-28(18(2)41-37-17)23-14-25-22(15-26(23)40-4)29-30(20-7-8-33-24-6-5-19(32)13-21(20)24)35-27(36-31(29)34-25)16-39-11-9-38(3)10-12-39/h5-8,13-15H,9-12,16H2,1-4H3,(H,34,35,36)
• InChIKey: NWILYCZBWFXSST-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 96.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.08
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-chloroquinolin-4-yl)-6-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?

The IUPAC name of 4-[4-(6-chloroquinolin-4-yl)-6-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (CID 90395815) is 4-[4-(6-chloroquinolin-4-yl)-6-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.

What is the SMILES notation for 4-[4-(6-chloroquinolin-4-yl)-6-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?

The canonical SMILES for 4-[4-(6-chloroquinolin-4-yl)-6-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(CN3CCN(C)CC3)nc(-c3ccnc4ccc(Cl)cc34)c12.

What is the InChIKey of 4-[4-(6-chloroquinolin-4-yl)-6-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?

The InChIKey is NWILYCZBWFXSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN7O2/c1-17-28(18(2)41-37-17)23-14-25-22(15-26(23)40-4)29-30(20-7-8-33-24-6-5-19(32)13-21(20)24)35-27(36-31(29)34-25)16-39-11-9-38(3)10-12-39/h5-8,13-15H,9-12,16H2,1-4H3,(H,34,35,36).

What are the key properties of 4-[4-(6-chloroquinolin-4-yl)-6-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?

4-[4-(6-chloroquinolin-4-yl)-6-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 568.08 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(6-chloroquinolin-4-yl)-6-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 90395815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).