2-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-3-yl]amino]-3-pyridinyl]propan-2-ol

C28H31N5O — CID 127043397

IUPAC2-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-3-yl]amino]-3-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1ccc(NC2CCCN(c3nnc(Cc4ccccc4)c4ccccc34)C2)nc1
InChIInChI=1S/C28H31N5O/c1-28(2,34)21-14-15-26(29-18-21)30-22-11-8-16-33(19-22)27-24-13-7-6-12-23(24)25(31-32-27)17-20-9-4-3-5-10-20/h3-7,9-10,12-15,18,22,34H,8,11,16-17,19H2,1-2H3,(H,29,30)
InChIKeyPJZWIRDRRBYMKP-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.92
Rot. Bonds6

About 2-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-3-yl]amino]-3-pyridinyl]propan-2-ol

2-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-3-yl]amino]-3-pyridinyl]propan-2-ol (PubChem CID 127043397) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-3-yl]amino]-3-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-3-yl]amino]-3-pyridinyl]propan-2-ol
PubChem CID127043397
Molecular FormulaC28H31N5O
Molecular Weight453.59 g/mol
Exact Mass453.25
IUPAC Name2-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-3-yl]amino]-3-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1ccc(NC2CCCN(c3nnc(Cc4ccccc4)c4ccccc34)C2)nc1
InChIInChI=1S/C28H31N5O/c1-28(2,34)21-14-15-26(29-18-21)30-22-11-8-16-33(19-22)27-24-13-7-6-12-23(24)25(31-32-27)17-20-9-4-3-5-10-20/h3-7,9-10,12-15,18,22,34H,8,11,16-17,19H2,1-2H3,(H,29,30)
InChIKeyPJZWIRDRRBYMKP-UHFFFAOYSA-N
XLogP4.92
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-3-yl]amino]-3-pyridinyl]propan-2-ol?
The IUPAC name of 2-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-3-yl]amino]-3-pyridinyl]propan-2-ol (CID 127043397) is 2-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-3-yl]amino]-3-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-3-yl]amino]-3-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-3-yl]amino]-3-pyridinyl]propan-2-ol is CC(C)(O)c1ccc(NC2CCCN(c3nnc(Cc4ccccc4)c4ccccc34)C2)nc1.
What is the InChIKey of 2-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-3-yl]amino]-3-pyridinyl]propan-2-ol?
The InChIKey is PJZWIRDRRBYMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O/c1-28(2,34)21-14-15-26(29-18-21)30-22-11-8-16-33(19-22)27-24-13-7-6-12-23(24)25(31-32-27)17-20-9-4-3-5-10-20/h3-7,9-10,12-15,18,22,34H,8,11,16-17,19H2,1-2H3,(H,29,30).
What are the key properties of 2-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-3-yl]amino]-3-pyridinyl]propan-2-ol?
2-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-3-yl]amino]-3-pyridinyl]propan-2-ol has a molecular weight of 453.59 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-3-yl]amino]-3-pyridinyl]propan-2-ol is sourced from PubChem (CID 127043397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).