3-(2H-azirin-3-yl)-6-methoxy-N-[4-(2-methoxyphenoxy)phenyl]-7-(oxolan-2-ylmethoxy)quinolin-4-amine

C30H29N3O5 — CID 142143780

About 3-(2H-azirin-3-yl)-6-methoxy-N-[4-(2-methoxyphenoxy)phenyl]-7-(oxolan-2-ylmethoxy)quinolin-4-amine

3-(2H-azirin-3-yl)-6-methoxy-N-[4-(2-methoxyphenoxy)phenyl]-7-(oxolan-2-ylmethoxy)quinolin-4-amine (PubChem CID 142143780) has the molecular formula C30H29N3O5 and a molecular weight of 511.58 g/mol. Its IUPAC name is 3-(2H-azirin-3-yl)-6-methoxy-N-[4-(2-methoxyphenoxy)phenyl]-7-(oxolan-2-ylmethoxy)quinolin-4-amine.

Molecular Properties

• Compound Name: 3-(2H-azirin-3-yl)-6-methoxy-N-[4-(2-methoxyphenoxy)phenyl]-7-(oxolan-2-ylmethoxy)quinolin-4-amine
• PubChem CID: 142143780
• Molecular Formula: C30H29N3O5
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.21
• IUPAC Name: 3-(2H-azirin-3-yl)-6-methoxy-N-[4-(2-methoxyphenoxy)phenyl]-7-(oxolan-2-ylmethoxy)quinolin-4-amine
• SMILES: COc1cc2c(Nc3ccc(Oc4ccccc4OC)cc3)c(C3=NC3)cnc2cc1OCC1CCCO1
• InChI: InChI=1S/C30H29N3O5/c1-34-26-7-3-4-8-27(26)38-20-11-9-19(10-12-20)33-30-22-14-28(35-2)29(37-18-21-6-5-13-36-21)15-24(22)31-16-23(30)25-17-32-25/h3-4,7-12,14-16,21H,5-6,13,17-18H2,1-2H3,(H,31,33)
• InChIKey: HPQJMDFJOVTXHM-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 83.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(2H-azirin-3-yl)-6-methoxy-N-[4-(2-methoxyphenoxy)phenyl]-7-(oxolan-2-ylmethoxy)quinolin-4-amine?

The IUPAC name of 3-(2H-azirin-3-yl)-6-methoxy-N-[4-(2-methoxyphenoxy)phenyl]-7-(oxolan-2-ylmethoxy)quinolin-4-amine (CID 142143780) is 3-(2H-azirin-3-yl)-6-methoxy-N-[4-(2-methoxyphenoxy)phenyl]-7-(oxolan-2-ylmethoxy)quinolin-4-amine.

What is the SMILES notation for 3-(2H-azirin-3-yl)-6-methoxy-N-[4-(2-methoxyphenoxy)phenyl]-7-(oxolan-2-ylmethoxy)quinolin-4-amine?

The canonical SMILES for 3-(2H-azirin-3-yl)-6-methoxy-N-[4-(2-methoxyphenoxy)phenyl]-7-(oxolan-2-ylmethoxy)quinolin-4-amine is COc1cc2c(Nc3ccc(Oc4ccccc4OC)cc3)c(C3=NC3)cnc2cc1OCC1CCCO1.

What is the InChIKey of 3-(2H-azirin-3-yl)-6-methoxy-N-[4-(2-methoxyphenoxy)phenyl]-7-(oxolan-2-ylmethoxy)quinolin-4-amine?

The InChIKey is HPQJMDFJOVTXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O5/c1-34-26-7-3-4-8-27(26)38-20-11-9-19(10-12-20)33-30-22-14-28(35-2)29(37-18-21-6-5-13-36-21)15-24(22)31-16-23(30)25-17-32-25/h3-4,7-12,14-16,21H,5-6,13,17-18H2,1-2H3,(H,31,33).

What are the key properties of 3-(2H-azirin-3-yl)-6-methoxy-N-[4-(2-methoxyphenoxy)phenyl]-7-(oxolan-2-ylmethoxy)quinolin-4-amine?

3-(2H-azirin-3-yl)-6-methoxy-N-[4-(2-methoxyphenoxy)phenyl]-7-(oxolan-2-ylmethoxy)quinolin-4-amine has a molecular weight of 511.58 g/mol, XLogP of 6.15, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2H-azirin-3-yl)-6-methoxy-N-[4-(2-methoxyphenoxy)phenyl]-7-(oxolan-2-ylmethoxy)quinolin-4-amine is sourced from PubChem (CID 142143780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).