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

C25H24ClN5O — CID 11612046

IUPAC6-(4-chlorophenyl)-2-[6-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one
SMILESCCN[C@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(Cl)cc5)ccc4c3=O)cn2)C1
InChIInChI=1S/C25H24ClN5O/c1-2-27-21-11-12-30(16-21)24-10-8-22(15-28-24)31-25(32)23-9-5-18(13-19(23)14-29-31)17-3-6-20(26)7-4-17/h3-10,13-15,21,27H,2,11-12,16H2,1H3/t21-/m0/s1
InChIKeyLBZHIWFHKQIDAE-NRFANRHFSA-N
MW445.95 g/mol
LogP4.29
Rot. Bonds5

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

6-(4-chlorophenyl)-2-[6-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one (PubChem CID 11612046) has the molecular formula C25H24ClN5O and a molecular weight of 445.95 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-[6-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-[6-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one
PubChem CID11612046
Molecular FormulaC25H24ClN5O
Molecular Weight445.95 g/mol
Exact Mass445.17
IUPAC Name6-(4-chlorophenyl)-2-[6-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one
SMILESCCN[C@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(Cl)cc5)ccc4c3=O)cn2)C1
InChIInChI=1S/C25H24ClN5O/c1-2-27-21-11-12-30(16-21)24-10-8-22(15-28-24)31-25(32)23-9-5-18(13-19(23)14-29-31)17-3-6-20(26)7-4-17/h3-10,13-15,21,27H,2,11-12,16H2,1H3/t21-/m0/s1
InChIKeyLBZHIWFHKQIDAE-NRFANRHFSA-N
XLogP4.29
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 54.29
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-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one?
The IUPAC name of 6-(4-chlorophenyl)-2-[6-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one (CID 11612046) is 6-(4-chlorophenyl)-2-[6-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one.
What is the SMILES notation for 6-(4-chlorophenyl)-2-[6-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one?
The canonical SMILES for 6-(4-chlorophenyl)-2-[6-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one is CCN[C@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(Cl)cc5)ccc4c3=O)cn2)C1.
What is the InChIKey of 6-(4-chlorophenyl)-2-[6-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one?
The InChIKey is LBZHIWFHKQIDAE-NRFANRHFSA-N. The full InChI is InChI=1S/C25H24ClN5O/c1-2-27-21-11-12-30(16-21)24-10-8-22(15-28-24)31-25(32)23-9-5-18(13-19(23)14-29-31)17-3-6-20(26)7-4-17/h3-10,13-15,21,27H,2,11-12,16H2,1H3/t21-/m0/s1.
What are the key properties of 6-(4-chlorophenyl)-2-[6-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one?
6-(4-chlorophenyl)-2-[6-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one has a molecular weight of 445.95 g/mol, XLogP of 4.29, 5 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-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one is sourced from PubChem (CID 11612046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).