4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-2-(2-phenylethyl)-1H-cinnoline

C23H21Cl2N3O — CID 141015297

IUPAC4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-2-(2-phenylethyl)-1H-cinnoline
SMILESCOc1ccc2c(c1)NN(CCc1ccccc1)C=C2Cc1c(Cl)cncc1Cl
InChIInChI=1S/C23H21Cl2N3O/c1-29-18-7-8-19-17(11-20-21(24)13-26-14-22(20)25)15-28(27-23(19)12-18)10-9-16-5-3-2-4-6-16/h2-8,12-15,27H,9-11H2,1H3
InChIKeyYATGPKNKWAJYRK-UHFFFAOYSA-N
MW426.35 g/mol
LogP5.87
Rot. Bonds6

About 4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-2-(2-phenylethyl)-1H-cinnoline

4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-2-(2-phenylethyl)-1H-cinnoline (PubChem CID 141015297) has the molecular formula C23H21Cl2N3O and a molecular weight of 426.35 g/mol. Its IUPAC name is 4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-2-(2-phenylethyl)-1H-cinnoline.

Molecular Properties

Compound Name4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-2-(2-phenylethyl)-1H-cinnoline
PubChem CID141015297
Molecular FormulaC23H21Cl2N3O
Molecular Weight426.35 g/mol
Exact Mass425.11
IUPAC Name4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-2-(2-phenylethyl)-1H-cinnoline
SMILESCOc1ccc2c(c1)NN(CCc1ccccc1)C=C2Cc1c(Cl)cncc1Cl
InChIInChI=1S/C23H21Cl2N3O/c1-29-18-7-8-19-17(11-20-21(24)13-26-14-22(20)25)15-28(27-23(19)12-18)10-9-16-5-3-2-4-6-16/h2-8,12-15,27H,9-11H2,1H3
InChIKeyYATGPKNKWAJYRK-UHFFFAOYSA-N
XLogP5.87
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.35
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-2-(2-phenylethyl)-1H-cinnoline?
The IUPAC name of 4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-2-(2-phenylethyl)-1H-cinnoline (CID 141015297) is 4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-2-(2-phenylethyl)-1H-cinnoline.
What is the SMILES notation for 4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-2-(2-phenylethyl)-1H-cinnoline?
The canonical SMILES for 4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-2-(2-phenylethyl)-1H-cinnoline is COc1ccc2c(c1)NN(CCc1ccccc1)C=C2Cc1c(Cl)cncc1Cl.
What is the InChIKey of 4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-2-(2-phenylethyl)-1H-cinnoline?
The InChIKey is YATGPKNKWAJYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O/c1-29-18-7-8-19-17(11-20-21(24)13-26-14-22(20)25)15-28(27-23(19)12-18)10-9-16-5-3-2-4-6-16/h2-8,12-15,27H,9-11H2,1H3.
What are the key properties of 4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-2-(2-phenylethyl)-1H-cinnoline?
4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-2-(2-phenylethyl)-1H-cinnoline has a molecular weight of 426.35 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-2-(2-phenylethyl)-1H-cinnoline is sourced from PubChem (CID 141015297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).