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

C23H26ClN5O — CID 134471393

IUPAC(2S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCN(c2nnc(-c3ccc(Cl)cc3)c3ccccc23)CC1
InChIInChI=1S/C23H26ClN5O/c1-15(2)20(25)23(30)29-13-11-28(12-14-29)22-19-6-4-3-5-18(19)21(26-27-22)16-7-9-17(24)10-8-16/h3-10,15,20H,11-14,25H2,1-2H3/t20-/m0/s1
InChIKeyJZEOSMDETYPLAL-FQEVSTJZSA-N
MW423.95 g/mol
LogP3.58
Rot. Bonds4

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

(2S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 134471393) has the molecular formula C23H26ClN5O and a molecular weight of 423.95 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-3-methylbutan-1-one
PubChem CID134471393
Molecular FormulaC23H26ClN5O
Molecular Weight423.95 g/mol
Exact Mass423.18
IUPAC Name(2S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCN(c2nnc(-c3ccc(Cl)cc3)c3ccccc23)CC1
InChIInChI=1S/C23H26ClN5O/c1-15(2)20(25)23(30)29-13-11-28(12-14-29)22-19-6-4-3-5-18(19)21(26-27-22)16-7-9-17(24)10-8-16/h3-10,15,20H,11-14,25H2,1-2H3/t20-/m0/s1
InChIKeyJZEOSMDETYPLAL-FQEVSTJZSA-N
XLogP3.58
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-3-methylbutan-1-one (CID 134471393) is (2S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-3-methylbutan-1-one is CC(C)[C@H](N)C(=O)N1CCN(c2nnc(-c3ccc(Cl)cc3)c3ccccc23)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is JZEOSMDETYPLAL-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26ClN5O/c1-15(2)20(25)23(30)29-13-11-28(12-14-29)22-19-6-4-3-5-18(19)21(26-27-22)16-7-9-17(24)10-8-16/h3-10,15,20H,11-14,25H2,1-2H3/t20-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-3-methylbutan-1-one?
(2S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 423.95 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 134471393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).