(2S,3S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-3-methylpentan-1-one

C24H28ClN5O — CID 134470871

IUPAC(2S,3S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-3-methylpentan-1-one
SMILESCC[C@H](C)[C@H](N)C(=O)N1CCN(c2nnc(-c3ccc(Cl)cc3)c3ccccc23)CC1
InChIInChI=1S/C24H28ClN5O/c1-3-16(2)21(26)24(31)30-14-12-29(13-15-30)23-20-7-5-4-6-19(20)22(27-28-23)17-8-10-18(25)11-9-17/h4-11,16,21H,3,12-15,26H2,1-2H3/t16-,21-/m0/s1
InChIKeySSOIYVKGGOKREM-KKSFZXQISA-N
MW437.98 g/mol
LogP3.97
Rot. Bonds5

About (2S,3S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-3-methylpentan-1-one

(2S,3S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-3-methylpentan-1-one (PubChem CID 134470871) has the molecular formula C24H28ClN5O and a molecular weight of 437.98 g/mol. Its IUPAC name is (2S,3S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-3-methylpentan-1-one.

Molecular Properties

Compound Name(2S,3S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-3-methylpentan-1-one
PubChem CID134470871
Molecular FormulaC24H28ClN5O
Molecular Weight437.98 g/mol
Exact Mass437.20
IUPAC Name(2S,3S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-3-methylpentan-1-one
SMILESCC[C@H](C)[C@H](N)C(=O)N1CCN(c2nnc(-c3ccc(Cl)cc3)c3ccccc23)CC1
InChIInChI=1S/C24H28ClN5O/c1-3-16(2)21(26)24(31)30-14-12-29(13-15-30)23-20-7-5-4-6-19(20)22(27-28-23)17-8-10-18(25)11-9-17/h4-11,16,21H,3,12-15,26H2,1-2H3/t16-,21-/m0/s1
InChIKeySSOIYVKGGOKREM-KKSFZXQISA-N
XLogP3.97
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.98
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperidin-1-yl]-3-methylpentan-1-one
CID 139368830
3-amino-4-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-4-oxobutanoic acid
CID 134470834
ethyl 2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-2-methylpropanoate
CID 134470812
(2S,3S)-2-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-methylpentan-1-one;hydrochloride
CID 84597263
tert-butyl N-[2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 142744156
(2S)-2-amino-1-[(2R)-4-[4-(4-chlorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one;hydrochloride
CID 139368924
2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-N-ethyl-4-methylpent-1-en-3-amine
CID 134471397
2-amino-1-(4-benzylpiperazin-1-yl)-3-methylpentan-1-one
CID 24704627
(2S,3S)-2-amino-1-[4-[(2S,3S)-2-amino-3-methylpentanoyl]piperazin-1-yl]-3-methylpentan-1-one
CID 10667783
(2R,3R)-2-amino-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methylpentan-1-one;hydrochloride
CID 67299766
(2-chlorophenyl)-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]methanone
CID 6407348
1-(4-chlorophenyl)-4-[4-(cyclopropylmethyl)piperazin-1-yl]phthalazine
CID 134471580

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-3-methylpentan-1-one?
The IUPAC name of (2S,3S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-3-methylpentan-1-one (CID 134470871) is (2S,3S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-3-methylpentan-1-one.
What is the SMILES notation for (2S,3S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-3-methylpentan-1-one?
The canonical SMILES for (2S,3S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-3-methylpentan-1-one is CC[C@H](C)[C@H](N)C(=O)N1CCN(c2nnc(-c3ccc(Cl)cc3)c3ccccc23)CC1.
What is the InChIKey of (2S,3S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-3-methylpentan-1-one?
The InChIKey is SSOIYVKGGOKREM-KKSFZXQISA-N. The full InChI is InChI=1S/C24H28ClN5O/c1-3-16(2)21(26)24(31)30-14-12-29(13-15-30)23-20-7-5-4-6-19(20)22(27-28-23)17-8-10-18(25)11-9-17/h4-11,16,21H,3,12-15,26H2,1-2H3/t16-,21-/m0/s1.
What are the key properties of (2S,3S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-3-methylpentan-1-one?
(2S,3S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-3-methylpentan-1-one has a molecular weight of 437.98 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-3-methylpentan-1-one is sourced from PubChem (CID 134470871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).