4-[2-[4-(6-chloroquinolin-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]ethyl]morpholine

C31H29ClN6O3 — CID 90395838

About 4-[2-[4-(6-chloroquinolin-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]ethyl]morpholine

4-[2-[4-(6-chloroquinolin-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]ethyl]morpholine (PubChem CID 90395838) has the molecular formula C31H29ClN6O3 and a molecular weight of 569.07 g/mol. Its IUPAC name is 4-[2-[4-(6-chloroquinolin-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]ethyl]morpholine.

Molecular Properties

• Compound Name: 4-[2-[4-(6-chloroquinolin-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]ethyl]morpholine
• PubChem CID: 90395838
• Molecular Formula: C31H29ClN6O3
• Molecular Weight: 569.07 g/mol
• Exact Mass: 568.20
• IUPAC Name: 4-[2-[4-(6-chloroquinolin-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]ethyl]morpholine
• SMILES: COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(CCN3CCOCC3)nc(-c3ccnc4ccc(Cl)cc34)c12
• InChI: InChI=1S/C31H29ClN6O3/c1-17-28(18(2)41-37-17)23-15-25-22(16-26(23)39-3)29-30(20-6-8-33-24-5-4-19(32)14-21(20)24)35-27(36-31(29)34-25)7-9-38-10-12-40-13-11-38/h4-6,8,14-16H,7,9-13H2,1-3H3,(H,34,35,36)
• InChIKey: DKBBVRCLGFRLSC-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 102.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.07
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[2-[4-(6-chloroquinolin-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]ethyl]morpholine (CID 90395838) is 4-[2-[4-(6-chloroquinolin-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]ethyl]morpholine.

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

The canonical SMILES for 4-[2-[4-(6-chloroquinolin-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]ethyl]morpholine is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(CCN3CCOCC3)nc(-c3ccnc4ccc(Cl)cc34)c12.

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

The InChIKey is DKBBVRCLGFRLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN6O3/c1-17-28(18(2)41-37-17)23-15-25-22(16-26(23)39-3)29-30(20-6-8-33-24-5-4-19(32)14-21(20)24)35-27(36-31(29)34-25)7-9-38-10-12-40-13-11-38/h4-6,8,14-16H,7,9-13H2,1-3H3,(H,34,35,36).

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

4-[2-[4-(6-chloroquinolin-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]ethyl]morpholine has a molecular weight of 569.07 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(6-chloroquinolin-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]ethyl]morpholine is sourced from PubChem (CID 90395838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).