7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-pyridin-3-ylphthalazin-1-amine;trihydrochloride

C30H32Cl3N5O — CID 69211777

IUPAC7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-pyridin-3-ylphthalazin-1-amine;trihydrochloride
SMILESCOc1ccc2c(-c3cccnc3)nnc(NC3CCN(Cc4ccc5ccccc5c4)CC3)c2c1.Cl.Cl.Cl
InChIInChI=1S/C30H29N5O.3ClH/c1-36-26-10-11-27-28(18-26)30(34-33-29(27)24-7-4-14-31-19-24)32-25-12-15-35(16-13-25)20-21-8-9-22-5-2-3-6-23(22)17-21;;;/h2-11,14,17-19,25H,12-13,15-16,20H2,1H3,(H,32,34);3*1H
InChIKeyJHLOOZLJHYWFRP-UHFFFAOYSA-N
MW584.98 g/mol
LogP7.20
Rot. Bonds6

About 7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-pyridin-3-ylphthalazin-1-amine;trihydrochloride

7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-pyridin-3-ylphthalazin-1-amine;trihydrochloride (PubChem CID 69211777) has the molecular formula C30H32Cl3N5O and a molecular weight of 584.98 g/mol. Its IUPAC name is 7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-pyridin-3-ylphthalazin-1-amine;trihydrochloride.

Molecular Properties

Compound Name7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-pyridin-3-ylphthalazin-1-amine;trihydrochloride
PubChem CID69211777
Molecular FormulaC30H32Cl3N5O
Molecular Weight584.98 g/mol
Exact Mass583.17
IUPAC Name7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-pyridin-3-ylphthalazin-1-amine;trihydrochloride
SMILESCOc1ccc2c(-c3cccnc3)nnc(NC3CCN(Cc4ccc5ccccc5c4)CC3)c2c1.Cl.Cl.Cl
InChIInChI=1S/C30H29N5O.3ClH/c1-36-26-10-11-27-28(18-26)30(34-33-29(27)24-7-4-14-31-19-24)32-25-12-15-35(16-13-25)20-21-8-9-22-5-2-3-6-23(22)17-21;;;/h2-11,14,17-19,25H,12-13,15-16,20H2,1H3,(H,32,34);3*1H
InChIKeyJHLOOZLJHYWFRP-UHFFFAOYSA-N
XLogP7.20
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.98
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-pyridin-3-ylphthalazin-1-amine;trihydrochloride?
The IUPAC name of 7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-pyridin-3-ylphthalazin-1-amine;trihydrochloride (CID 69211777) is 7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-pyridin-3-ylphthalazin-1-amine;trihydrochloride.
What is the SMILES notation for 7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-pyridin-3-ylphthalazin-1-amine;trihydrochloride?
The canonical SMILES for 7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-pyridin-3-ylphthalazin-1-amine;trihydrochloride is COc1ccc2c(-c3cccnc3)nnc(NC3CCN(Cc4ccc5ccccc5c4)CC3)c2c1.Cl.Cl.Cl.
What is the InChIKey of 7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-pyridin-3-ylphthalazin-1-amine;trihydrochloride?
The InChIKey is JHLOOZLJHYWFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O.3ClH/c1-36-26-10-11-27-28(18-26)30(34-33-29(27)24-7-4-14-31-19-24)32-25-12-15-35(16-13-25)20-21-8-9-22-5-2-3-6-23(22)17-21;;;/h2-11,14,17-19,25H,12-13,15-16,20H2,1H3,(H,32,34);3*1H.
What are the key properties of 7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-pyridin-3-ylphthalazin-1-amine;trihydrochloride?
7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-pyridin-3-ylphthalazin-1-amine;trihydrochloride has a molecular weight of 584.98 g/mol, XLogP of 7.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-pyridin-3-ylphthalazin-1-amine;trihydrochloride is sourced from PubChem (CID 69211777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).