6-methoxy-4-(4-nitrophenoxy)-7-(piperidin-4-ylmethoxy)cinnoline

C21H22N4O5 — CID 150560995

IUPAC6-methoxy-4-(4-nitrophenoxy)-7-(piperidin-4-ylmethoxy)cinnoline
SMILESCOc1cc2c(Oc3ccc([N+](=O)[O-])cc3)cnnc2cc1OCC1CCNCC1
InChIInChI=1S/C21H22N4O5/c1-28-19-10-17-18(11-20(19)29-13-14-6-8-22-9-7-14)24-23-12-21(17)30-16-4-2-15(3-5-16)25(26)27/h2-5,10-12,14,22H,6-9,13H2,1H3
InChIKeyIJVRWJZQVPBQJR-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.72
Rot. Bonds7

About 6-methoxy-4-(4-nitrophenoxy)-7-(piperidin-4-ylmethoxy)cinnoline

6-methoxy-4-(4-nitrophenoxy)-7-(piperidin-4-ylmethoxy)cinnoline (PubChem CID 150560995) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is 6-methoxy-4-(4-nitrophenoxy)-7-(piperidin-4-ylmethoxy)cinnoline.

Molecular Properties

Compound Name6-methoxy-4-(4-nitrophenoxy)-7-(piperidin-4-ylmethoxy)cinnoline
PubChem CID150560995
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Name6-methoxy-4-(4-nitrophenoxy)-7-(piperidin-4-ylmethoxy)cinnoline
SMILESCOc1cc2c(Oc3ccc([N+](=O)[O-])cc3)cnnc2cc1OCC1CCNCC1
InChIInChI=1S/C21H22N4O5/c1-28-19-10-17-18(11-20(19)29-13-14-6-8-22-9-7-14)24-23-12-21(17)30-16-4-2-15(3-5-16)25(26)27/h2-5,10-12,14,22H,6-9,13H2,1H3
InChIKeyIJVRWJZQVPBQJR-UHFFFAOYSA-N
XLogP3.72
TPSA108.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-(4-nitrophenoxy)-7-(piperidin-4-ylmethoxy)cinnoline?
The IUPAC name of 6-methoxy-4-(4-nitrophenoxy)-7-(piperidin-4-ylmethoxy)cinnoline (CID 150560995) is 6-methoxy-4-(4-nitrophenoxy)-7-(piperidin-4-ylmethoxy)cinnoline.
What is the SMILES notation for 6-methoxy-4-(4-nitrophenoxy)-7-(piperidin-4-ylmethoxy)cinnoline?
The canonical SMILES for 6-methoxy-4-(4-nitrophenoxy)-7-(piperidin-4-ylmethoxy)cinnoline is COc1cc2c(Oc3ccc([N+](=O)[O-])cc3)cnnc2cc1OCC1CCNCC1.
What is the InChIKey of 6-methoxy-4-(4-nitrophenoxy)-7-(piperidin-4-ylmethoxy)cinnoline?
The InChIKey is IJVRWJZQVPBQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-28-19-10-17-18(11-20(19)29-13-14-6-8-22-9-7-14)24-23-12-21(17)30-16-4-2-15(3-5-16)25(26)27/h2-5,10-12,14,22H,6-9,13H2,1H3.
What are the key properties of 6-methoxy-4-(4-nitrophenoxy)-7-(piperidin-4-ylmethoxy)cinnoline?
6-methoxy-4-(4-nitrophenoxy)-7-(piperidin-4-ylmethoxy)cinnoline has a molecular weight of 410.43 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-(4-nitrophenoxy)-7-(piperidin-4-ylmethoxy)cinnoline is sourced from PubChem (CID 150560995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).