6-(4-chlorophenyl)-2-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one

C24H22ClN5O — CID 11582825

IUPAC6-(4-chlorophenyl)-2-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one
SMILESCN[C@@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(Cl)cc5)ccc4c3=O)cn2)C1
InChIInChI=1S/C24H22ClN5O/c1-26-20-10-11-29(15-20)23-9-7-21(14-27-23)30-24(31)22-8-4-17(12-18(22)13-28-30)16-2-5-19(25)6-3-16/h2-9,12-14,20,26H,10-11,15H2,1H3/t20-/m1/s1
InChIKeyDAVBMFYLYDYHHC-HXUWFJFHSA-N
MW431.93 g/mol
LogP3.90
Rot. Bonds4

About 6-(4-chlorophenyl)-2-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one

6-(4-chlorophenyl)-2-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one (PubChem CID 11582825) has the molecular formula C24H22ClN5O and a molecular weight of 431.93 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one
PubChem CID11582825
Molecular FormulaC24H22ClN5O
Molecular Weight431.93 g/mol
Exact Mass431.15
IUPAC Name6-(4-chlorophenyl)-2-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one
SMILESCN[C@@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(Cl)cc5)ccc4c3=O)cn2)C1
InChIInChI=1S/C24H22ClN5O/c1-26-20-10-11-29(15-20)23-9-7-21(14-27-23)30-24(31)22-8-4-17(12-18(22)13-28-30)16-2-5-19(25)6-3-16/h2-9,12-14,20,26H,10-11,15H2,1H3/t20-/m1/s1
InChIKeyDAVBMFYLYDYHHC-HXUWFJFHSA-N
XLogP3.90
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.93
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one?
The IUPAC name of 6-(4-chlorophenyl)-2-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one (CID 11582825) is 6-(4-chlorophenyl)-2-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one.
What is the SMILES notation for 6-(4-chlorophenyl)-2-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one?
The canonical SMILES for 6-(4-chlorophenyl)-2-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one is CN[C@@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(Cl)cc5)ccc4c3=O)cn2)C1.
What is the InChIKey of 6-(4-chlorophenyl)-2-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one?
The InChIKey is DAVBMFYLYDYHHC-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H22ClN5O/c1-26-20-10-11-29(15-20)23-9-7-21(14-27-23)30-24(31)22-8-4-17(12-18(22)13-28-30)16-2-5-19(25)6-3-16/h2-9,12-14,20,26H,10-11,15H2,1H3/t20-/m1/s1.
What are the key properties of 6-(4-chlorophenyl)-2-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one?
6-(4-chlorophenyl)-2-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one has a molecular weight of 431.93 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one is sourced from PubChem (CID 11582825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).