1-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-4-yl]amino]-3-pyridinyl]ethanone

C27H27N5O — CID 127043219

IUPAC1-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-4-yl]amino]-3-pyridinyl]ethanone
SMILESCC(=O)c1ccc(NC2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIInChI=1S/C27H27N5O/c1-19(33)21-11-12-26(28-18-21)29-22-13-15-32(16-14-22)27-24-10-6-5-9-23(24)25(30-31-27)17-20-7-3-2-4-8-20/h2-12,18,22H,13-17H2,1H3,(H,28,29)
InChIKeyCMPISMYLQWCUNP-UHFFFAOYSA-N
MW437.55 g/mol
LogP4.90
Rot. Bonds6

About 1-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-4-yl]amino]-3-pyridinyl]ethanone

1-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-4-yl]amino]-3-pyridinyl]ethanone (PubChem CID 127043219) has the molecular formula C27H27N5O and a molecular weight of 437.55 g/mol. Its IUPAC name is 1-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-4-yl]amino]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-4-yl]amino]-3-pyridinyl]ethanone
PubChem CID127043219
Molecular FormulaC27H27N5O
Molecular Weight437.55 g/mol
Exact Mass437.22
IUPAC Name1-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-4-yl]amino]-3-pyridinyl]ethanone
SMILESCC(=O)c1ccc(NC2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIInChI=1S/C27H27N5O/c1-19(33)21-11-12-26(28-18-21)29-22-13-15-32(16-14-22)27-24-10-6-5-9-23(24)25(30-31-27)17-20-7-3-2-4-8-20/h2-12,18,22H,13-17H2,1H3,(H,28,29)
InChIKeyCMPISMYLQWCUNP-UHFFFAOYSA-N
XLogP4.90
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-4-yl]amino]-3-pyridinyl]ethanone?
The IUPAC name of 1-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-4-yl]amino]-3-pyridinyl]ethanone (CID 127043219) is 1-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-4-yl]amino]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-4-yl]amino]-3-pyridinyl]ethanone?
The canonical SMILES for 1-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-4-yl]amino]-3-pyridinyl]ethanone is CC(=O)c1ccc(NC2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1.
What is the InChIKey of 1-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-4-yl]amino]-3-pyridinyl]ethanone?
The InChIKey is CMPISMYLQWCUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O/c1-19(33)21-11-12-26(28-18-21)29-22-13-15-32(16-14-22)27-24-10-6-5-9-23(24)25(30-31-27)17-20-7-3-2-4-8-20/h2-12,18,22H,13-17H2,1H3,(H,28,29).
What are the key properties of 1-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-4-yl]amino]-3-pyridinyl]ethanone?
1-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-4-yl]amino]-3-pyridinyl]ethanone has a molecular weight of 437.55 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-4-yl]amino]-3-pyridinyl]ethanone is sourced from PubChem (CID 127043219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).