1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-(pyrrolidin-1-ylmethyl)phthalazine

C20H20Cl2N4O — CID 18381638

IUPAC1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-(pyrrolidin-1-ylmethyl)phthalazine
SMILESCOc1ccc2c(Cc3c(Cl)cncc3Cl)nnc(CN3CCCC3)c2c1
InChIInChI=1S/C20H20Cl2N4O/c1-27-13-4-5-14-15(8-13)20(12-26-6-2-3-7-26)25-24-19(14)9-16-17(21)10-23-11-18(16)22/h4-5,8,10-11H,2-3,6-7,9,12H2,1H3
InChIKeyDSGQURJIRWJNEA-UHFFFAOYSA-N
MW403.31 g/mol
LogP4.53
Rot. Bonds5

About 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-(pyrrolidin-1-ylmethyl)phthalazine

1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-(pyrrolidin-1-ylmethyl)phthalazine (PubChem CID 18381638) has the molecular formula C20H20Cl2N4O and a molecular weight of 403.31 g/mol. Its IUPAC name is 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-(pyrrolidin-1-ylmethyl)phthalazine.

Molecular Properties

Compound Name1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-(pyrrolidin-1-ylmethyl)phthalazine
PubChem CID18381638
Molecular FormulaC20H20Cl2N4O
Molecular Weight403.31 g/mol
Exact Mass402.10
IUPAC Name1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-(pyrrolidin-1-ylmethyl)phthalazine
SMILESCOc1ccc2c(Cc3c(Cl)cncc3Cl)nnc(CN3CCCC3)c2c1
InChIInChI=1S/C20H20Cl2N4O/c1-27-13-4-5-14-15(8-13)20(12-26-6-2-3-7-26)25-24-19(14)9-16-17(21)10-23-11-18(16)22/h4-5,8,10-11H,2-3,6-7,9,12H2,1H3
InChIKeyDSGQURJIRWJNEA-UHFFFAOYSA-N
XLogP4.53
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-(pyrrolidin-1-ylmethyl)phthalazine?
The IUPAC name of 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-(pyrrolidin-1-ylmethyl)phthalazine (CID 18381638) is 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-(pyrrolidin-1-ylmethyl)phthalazine.
What is the SMILES notation for 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-(pyrrolidin-1-ylmethyl)phthalazine?
The canonical SMILES for 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-(pyrrolidin-1-ylmethyl)phthalazine is COc1ccc2c(Cc3c(Cl)cncc3Cl)nnc(CN3CCCC3)c2c1.
What is the InChIKey of 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-(pyrrolidin-1-ylmethyl)phthalazine?
The InChIKey is DSGQURJIRWJNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O/c1-27-13-4-5-14-15(8-13)20(12-26-6-2-3-7-26)25-24-19(14)9-16-17(21)10-23-11-18(16)22/h4-5,8,10-11H,2-3,6-7,9,12H2,1H3.
What are the key properties of 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-(pyrrolidin-1-ylmethyl)phthalazine?
1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-(pyrrolidin-1-ylmethyl)phthalazine has a molecular weight of 403.31 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-(pyrrolidin-1-ylmethyl)phthalazine is sourced from PubChem (CID 18381638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).