3-[6-[3-[(4-benzylphthalazin-1-yl)amino]pyrrolidin-1-yl]-3-pyridinyl]pentan-3-ol

C29H33N5O — CID 127043390

IUPAC3-[6-[3-[(4-benzylphthalazin-1-yl)amino]pyrrolidin-1-yl]-3-pyridinyl]pentan-3-ol
SMILESCCC(O)(CC)c1ccc(N2CCC(Nc3nnc(Cc4ccccc4)c4ccccc34)C2)nc1
InChIInChI=1S/C29H33N5O/c1-3-29(35,4-2)22-14-15-27(30-19-22)34-17-16-23(20-34)31-28-25-13-9-8-12-24(25)26(32-33-28)18-21-10-6-5-7-11-21/h5-15,19,23,35H,3-4,16-18,20H2,1-2H3,(H,31,33)
InChIKeyQJJHJSXIPRQISE-UHFFFAOYSA-N
MW467.62 g/mol
LogP5.31
Rot. Bonds8

About 3-[6-[3-[(4-benzylphthalazin-1-yl)amino]pyrrolidin-1-yl]-3-pyridinyl]pentan-3-ol

3-[6-[3-[(4-benzylphthalazin-1-yl)amino]pyrrolidin-1-yl]-3-pyridinyl]pentan-3-ol (PubChem CID 127043390) has the molecular formula C29H33N5O and a molecular weight of 467.62 g/mol. Its IUPAC name is 3-[6-[3-[(4-benzylphthalazin-1-yl)amino]pyrrolidin-1-yl]-3-pyridinyl]pentan-3-ol.

Molecular Properties

Compound Name3-[6-[3-[(4-benzylphthalazin-1-yl)amino]pyrrolidin-1-yl]-3-pyridinyl]pentan-3-ol
PubChem CID127043390
Molecular FormulaC29H33N5O
Molecular Weight467.62 g/mol
Exact Mass467.27
IUPAC Name3-[6-[3-[(4-benzylphthalazin-1-yl)amino]pyrrolidin-1-yl]-3-pyridinyl]pentan-3-ol
SMILESCCC(O)(CC)c1ccc(N2CCC(Nc3nnc(Cc4ccccc4)c4ccccc34)C2)nc1
InChIInChI=1S/C29H33N5O/c1-3-29(35,4-2)22-14-15-27(30-19-22)34-17-16-23(20-34)31-28-25-13-9-8-12-24(25)26(32-33-28)18-21-10-6-5-7-11-21/h5-15,19,23,35H,3-4,16-18,20H2,1-2H3,(H,31,33)
InChIKeyQJJHJSXIPRQISE-UHFFFAOYSA-N
XLogP5.31
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.62
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[(4-benzylphthalazin-1-yl)amino]pyrrolidin-1-yl]-3-pyridinyl]pentan-3-ol?
The IUPAC name of 3-[6-[3-[(4-benzylphthalazin-1-yl)amino]pyrrolidin-1-yl]-3-pyridinyl]pentan-3-ol (CID 127043390) is 3-[6-[3-[(4-benzylphthalazin-1-yl)amino]pyrrolidin-1-yl]-3-pyridinyl]pentan-3-ol.
What is the SMILES notation for 3-[6-[3-[(4-benzylphthalazin-1-yl)amino]pyrrolidin-1-yl]-3-pyridinyl]pentan-3-ol?
The canonical SMILES for 3-[6-[3-[(4-benzylphthalazin-1-yl)amino]pyrrolidin-1-yl]-3-pyridinyl]pentan-3-ol is CCC(O)(CC)c1ccc(N2CCC(Nc3nnc(Cc4ccccc4)c4ccccc34)C2)nc1.
What is the InChIKey of 3-[6-[3-[(4-benzylphthalazin-1-yl)amino]pyrrolidin-1-yl]-3-pyridinyl]pentan-3-ol?
The InChIKey is QJJHJSXIPRQISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O/c1-3-29(35,4-2)22-14-15-27(30-19-22)34-17-16-23(20-34)31-28-25-13-9-8-12-24(25)26(32-33-28)18-21-10-6-5-7-11-21/h5-15,19,23,35H,3-4,16-18,20H2,1-2H3,(H,31,33).
What are the key properties of 3-[6-[3-[(4-benzylphthalazin-1-yl)amino]pyrrolidin-1-yl]-3-pyridinyl]pentan-3-ol?
3-[6-[3-[(4-benzylphthalazin-1-yl)amino]pyrrolidin-1-yl]-3-pyridinyl]pentan-3-ol has a molecular weight of 467.62 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-[(4-benzylphthalazin-1-yl)amino]pyrrolidin-1-yl]-3-pyridinyl]pentan-3-ol is sourced from PubChem (CID 127043390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).