ethyl 3-[4-(3-amino-5-chloro-2-pyridinyl)-5-(4-chlorophenyl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoate

C23H28Cl2N4O3 — CID 166034015

IUPACethyl 3-[4-(3-amino-5-chloro-2-pyridinyl)-5-(4-chlorophenyl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N1CC(c2ccc(Cl)cc2)N(c2ncc(Cl)cc2N)CC1C(C)C
InChIInChI=1S/C23H28Cl2N4O3/c1-4-32-22(31)10-21(30)28-13-20(15-5-7-16(24)8-6-15)29(12-19(28)14(2)3)23-18(26)9-17(25)11-27-23/h5-9,11,14,19-20H,4,10,12-13,26H2,1-3H3
InChIKeyODQPROMZELQIQS-UHFFFAOYSA-N
MW479.41 g/mol
LogP4.34
Rot. Bonds6

About ethyl 3-[4-(3-amino-5-chloro-2-pyridinyl)-5-(4-chlorophenyl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoate

ethyl 3-[4-(3-amino-5-chloro-2-pyridinyl)-5-(4-chlorophenyl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoate (PubChem CID 166034015) has the molecular formula C23H28Cl2N4O3 and a molecular weight of 479.41 g/mol. Its IUPAC name is ethyl 3-[4-(3-amino-5-chloro-2-pyridinyl)-5-(4-chlorophenyl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[4-(3-amino-5-chloro-2-pyridinyl)-5-(4-chlorophenyl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoate
PubChem CID166034015
Molecular FormulaC23H28Cl2N4O3
Molecular Weight479.41 g/mol
Exact Mass478.15
IUPAC Nameethyl 3-[4-(3-amino-5-chloro-2-pyridinyl)-5-(4-chlorophenyl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N1CC(c2ccc(Cl)cc2)N(c2ncc(Cl)cc2N)CC1C(C)C
InChIInChI=1S/C23H28Cl2N4O3/c1-4-32-22(31)10-21(30)28-13-20(15-5-7-16(24)8-6-15)29(12-19(28)14(2)3)23-18(26)9-17(25)11-27-23/h5-9,11,14,19-20H,4,10,12-13,26H2,1-3H3
InChIKeyODQPROMZELQIQS-UHFFFAOYSA-N
XLogP4.34
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.41
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(3-amino-5-chloro-2-pyridinyl)-5-(4-chlorophenyl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[4-(3-amino-5-chloro-2-pyridinyl)-5-(4-chlorophenyl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoate (CID 166034015) is ethyl 3-[4-(3-amino-5-chloro-2-pyridinyl)-5-(4-chlorophenyl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[4-(3-amino-5-chloro-2-pyridinyl)-5-(4-chlorophenyl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[4-(3-amino-5-chloro-2-pyridinyl)-5-(4-chlorophenyl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoate is CCOC(=O)CC(=O)N1CC(c2ccc(Cl)cc2)N(c2ncc(Cl)cc2N)CC1C(C)C.
What is the InChIKey of ethyl 3-[4-(3-amino-5-chloro-2-pyridinyl)-5-(4-chlorophenyl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoate?
The InChIKey is ODQPROMZELQIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N4O3/c1-4-32-22(31)10-21(30)28-13-20(15-5-7-16(24)8-6-15)29(12-19(28)14(2)3)23-18(26)9-17(25)11-27-23/h5-9,11,14,19-20H,4,10,12-13,26H2,1-3H3.
What are the key properties of ethyl 3-[4-(3-amino-5-chloro-2-pyridinyl)-5-(4-chlorophenyl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoate?
ethyl 3-[4-(3-amino-5-chloro-2-pyridinyl)-5-(4-chlorophenyl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoate has a molecular weight of 479.41 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(3-amino-5-chloro-2-pyridinyl)-5-(4-chlorophenyl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 166034015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).