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

C30H29N5O — CID 69211778

IUPAC7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-pyridin-3-ylphthalazin-1-amine
SMILESCOc1ccc2c(-c3cccnc3)nnc(NC3CCN(Cc4ccc5ccccc5c4)CC3)c2c1
InChIInChI=1S/C30H29N5O/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)
InChIKeyWVQNKUXJXAQLGL-UHFFFAOYSA-N
MW475.60 g/mol
LogP5.93
Rot. Bonds6

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

7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-pyridin-3-ylphthalazin-1-amine (PubChem CID 69211778) has the molecular formula C30H29N5O and a molecular weight of 475.60 g/mol. Its IUPAC name is 7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-pyridin-3-ylphthalazin-1-amine.

Molecular Properties

Compound Name7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-pyridin-3-ylphthalazin-1-amine
PubChem CID69211778
Molecular FormulaC30H29N5O
Molecular Weight475.60 g/mol
Exact Mass475.24
IUPAC Name7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-pyridin-3-ylphthalazin-1-amine
SMILESCOc1ccc2c(-c3cccnc3)nnc(NC3CCN(Cc4ccc5ccccc5c4)CC3)c2c1
InChIInChI=1S/C30H29N5O/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)
InChIKeyWVQNKUXJXAQLGL-UHFFFAOYSA-N
XLogP5.93
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.60
LogP ≤ 55.93
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?
The IUPAC name of 7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-pyridin-3-ylphthalazin-1-amine (CID 69211778) is 7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-pyridin-3-ylphthalazin-1-amine.
What is the SMILES notation for 7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-pyridin-3-ylphthalazin-1-amine?
The canonical SMILES for 7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-pyridin-3-ylphthalazin-1-amine is COc1ccc2c(-c3cccnc3)nnc(NC3CCN(Cc4ccc5ccccc5c4)CC3)c2c1.
What is the InChIKey of 7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-pyridin-3-ylphthalazin-1-amine?
The InChIKey is WVQNKUXJXAQLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O/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).
What are the key properties of 7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-pyridin-3-ylphthalazin-1-amine?
7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-pyridin-3-ylphthalazin-1-amine has a molecular weight of 475.60 g/mol, XLogP of 5.93, 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 is sourced from PubChem (CID 69211778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).