[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride

C24H26Cl2N4O — CID 139368994

IUPAC[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride
SMILESCl.O=C([C@@H]1CCCN1)N1CCC(c2nnc(-c3ccc(Cl)cc3)c3ccccc23)CC1
InChIInChI=1S/C24H25ClN4O.ClH/c25-18-9-7-16(8-10-18)22-19-4-1-2-5-20(19)23(28-27-22)17-11-14-29(15-12-17)24(30)21-6-3-13-26-21;/h1-2,4-5,7-10,17,21,26H,3,6,11-15H2;1H/t21-;/m0./s1
InChIKeyCEVFBYHYDUSSCY-BOXHHOBZSA-N
MW457.41 g/mol
LogP4.83
Rot. Bonds3

About [4-[4-(4-chlorophenyl)phthalazin-1-yl]piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride

[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride (PubChem CID 139368994) has the molecular formula C24H26Cl2N4O and a molecular weight of 457.41 g/mol. Its IUPAC name is [4-[4-(4-chlorophenyl)phthalazin-1-yl]piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride
PubChem CID139368994
Molecular FormulaC24H26Cl2N4O
Molecular Weight457.41 g/mol
Exact Mass456.15
IUPAC Name[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride
SMILESCl.O=C([C@@H]1CCCN1)N1CCC(c2nnc(-c3ccc(Cl)cc3)c3ccccc23)CC1
InChIInChI=1S/C24H25ClN4O.ClH/c25-18-9-7-16(8-10-18)22-19-4-1-2-5-20(19)23(28-27-22)17-11-14-29(15-12-17)24(30)21-6-3-13-26-21;/h1-2,4-5,7-10,17,21,26H,3,6,11-15H2;1H/t21-;/m0./s1
InChIKeyCEVFBYHYDUSSCY-BOXHHOBZSA-N
XLogP4.83
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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[4-(2-chlorophenyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone;hydrochloride
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[(2R)-pyrrolidin-2-yl]-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone
CID 100647291
[4-(2-methylpyrazol-3-yl)piperidin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-chlorophenyl)phthalazin-1-yl]piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride?
The IUPAC name of [4-[4-(4-chlorophenyl)phthalazin-1-yl]piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride (CID 139368994) is [4-[4-(4-chlorophenyl)phthalazin-1-yl]piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride.
What is the SMILES notation for [4-[4-(4-chlorophenyl)phthalazin-1-yl]piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride?
The canonical SMILES for [4-[4-(4-chlorophenyl)phthalazin-1-yl]piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride is Cl.O=C([C@@H]1CCCN1)N1CCC(c2nnc(-c3ccc(Cl)cc3)c3ccccc23)CC1.
What is the InChIKey of [4-[4-(4-chlorophenyl)phthalazin-1-yl]piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride?
The InChIKey is CEVFBYHYDUSSCY-BOXHHOBZSA-N. The full InChI is InChI=1S/C24H25ClN4O.ClH/c25-18-9-7-16(8-10-18)22-19-4-1-2-5-20(19)23(28-27-22)17-11-14-29(15-12-17)24(30)21-6-3-13-26-21;/h1-2,4-5,7-10,17,21,26H,3,6,11-15H2;1H/t21-;/m0./s1.
What are the key properties of [4-[4-(4-chlorophenyl)phthalazin-1-yl]piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride?
[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride has a molecular weight of 457.41 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-chlorophenyl)phthalazin-1-yl]piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride is sourced from PubChem (CID 139368994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).