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

C25H29ClN4O — CID 139368830

IUPAC(2S,3S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperidin-1-yl]-3-methylpentan-1-one
SMILESCC[C@H](C)[C@H](N)C(=O)N1CCC(c2nnc(-c3ccc(Cl)cc3)c3ccccc23)CC1
InChIInChI=1S/C25H29ClN4O/c1-3-16(2)22(27)25(31)30-14-12-18(13-15-30)24-21-7-5-4-6-20(21)23(28-29-24)17-8-10-19(26)11-9-17/h4-11,16,18,22H,3,12-15,27H2,1-2H3/t16-,22-/m0/s1
InChIKeyOMYOVTBGCQTAOA-AOMKIAJQSA-N
MW436.99 g/mol
LogP5.03
Rot. Bonds5

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

(2S,3S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperidin-1-yl]-3-methylpentan-1-one (PubChem CID 139368830) has the molecular formula C25H29ClN4O and a molecular weight of 436.99 g/mol. Its IUPAC name is (2S,3S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperidin-1-yl]-3-methylpentan-1-one.

Molecular Properties

Compound Name(2S,3S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperidin-1-yl]-3-methylpentan-1-one
PubChem CID139368830
Molecular FormulaC25H29ClN4O
Molecular Weight436.99 g/mol
Exact Mass436.20
IUPAC Name(2S,3S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperidin-1-yl]-3-methylpentan-1-one
SMILESCC[C@H](C)[C@H](N)C(=O)N1CCC(c2nnc(-c3ccc(Cl)cc3)c3ccccc23)CC1
InChIInChI=1S/C25H29ClN4O/c1-3-16(2)22(27)25(31)30-14-12-18(13-15-30)24-21-7-5-4-6-20(21)23(28-29-24)17-8-10-19(26)11-9-17/h4-11,16,18,22H,3,12-15,27H2,1-2H3/t16-,22-/m0/s1
InChIKeyOMYOVTBGCQTAOA-AOMKIAJQSA-N
XLogP5.03
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.99
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperidin-1-yl]-3-methylpentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-3-methylpentan-1-one
CID 134470871
(2R,3R)-2-amino-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methylpentan-1-one;hydrochloride
CID 67299766
1-(4-chlorophenyl)-4-(1-methylpiperidin-4-yl)phthalazine
CID 134470827
[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride
CID 139368994
3-amino-4-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-4-oxobutanoic acid
CID 134470834
2-amino-1-[2-(4-chlorophenyl)morpholin-4-yl]-3-methylpentan-1-one
CID 60963891
2-amino-1-(4-benzylpiperazin-1-yl)-3-methylpentan-1-one
CID 24704627
1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)pentan-1-one
CID 142781615
(2S)-2-amino-1-[(2R)-4-[4-(4-chlorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one;hydrochloride
CID 139368924
(2S,3S)-2-amino-1-[4-[(2S,3S)-2-amino-3-methylpentanoyl]piperazin-1-yl]-3-methylpentan-1-one
CID 10667783
2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-methylpentan-1-one
CID 103810273
2-amino-1-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-3-methylpentan-1-one
CID 119810716

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperidin-1-yl]-3-methylpentan-1-one?
The IUPAC name of (2S,3S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperidin-1-yl]-3-methylpentan-1-one (CID 139368830) is (2S,3S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperidin-1-yl]-3-methylpentan-1-one.
What is the SMILES notation for (2S,3S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperidin-1-yl]-3-methylpentan-1-one?
The canonical SMILES for (2S,3S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperidin-1-yl]-3-methylpentan-1-one is CC[C@H](C)[C@H](N)C(=O)N1CCC(c2nnc(-c3ccc(Cl)cc3)c3ccccc23)CC1.
What is the InChIKey of (2S,3S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperidin-1-yl]-3-methylpentan-1-one?
The InChIKey is OMYOVTBGCQTAOA-AOMKIAJQSA-N. The full InChI is InChI=1S/C25H29ClN4O/c1-3-16(2)22(27)25(31)30-14-12-18(13-15-30)24-21-7-5-4-6-20(21)23(28-29-24)17-8-10-19(26)11-9-17/h4-11,16,18,22H,3,12-15,27H2,1-2H3/t16-,22-/m0/s1.
What are the key properties of (2S,3S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperidin-1-yl]-3-methylpentan-1-one?
(2S,3S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperidin-1-yl]-3-methylpentan-1-one has a molecular weight of 436.99 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperidin-1-yl]-3-methylpentan-1-one is sourced from PubChem (CID 139368830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).