1-[3-(dimethylamino)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;hydrochloride

C27H37ClN4O2 — CID 90674936

IUPAC1-[3-(dimethylamino)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;hydrochloride
SMILESCN(C)CCCN1C(=O)C(CCCN2CCN(c3ccccc3)CC2)C(=O)c2ccccc21.Cl
InChIInChI=1S/C27H36N4O2.ClH/c1-28(2)15-9-17-31-25-14-7-6-12-23(25)26(32)24(27(31)33)13-8-16-29-18-20-30(21-19-29)22-10-4-3-5-11-22;/h3-7,10-12,14,24H,8-9,13,15-21H2,1-2H3;1H
InChIKeyZWGOWCSDWQTNIB-UHFFFAOYSA-N
MW485.07 g/mol
LogP3.81
Rot. Bonds9

About 1-[3-(dimethylamino)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;hydrochloride

1-[3-(dimethylamino)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;hydrochloride (PubChem CID 90674936) has the molecular formula C27H37ClN4O2 and a molecular weight of 485.07 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;hydrochloride.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;hydrochloride
PubChem CID90674936
Molecular FormulaC27H37ClN4O2
Molecular Weight485.07 g/mol
Exact Mass484.26
IUPAC Name1-[3-(dimethylamino)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;hydrochloride
SMILESCN(C)CCCN1C(=O)C(CCCN2CCN(c3ccccc3)CC2)C(=O)c2ccccc21.Cl
InChIInChI=1S/C27H36N4O2.ClH/c1-28(2)15-9-17-31-25-14-7-6-12-23(25)26(32)24(27(31)33)13-8-16-29-18-20-30(21-19-29)22-10-4-3-5-11-22;/h3-7,10-12,14,24H,8-9,13,15-21H2,1-2H3;1H
InChIKeyZWGOWCSDWQTNIB-UHFFFAOYSA-N
XLogP3.81
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.07
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[3-(dimethylamino)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;hydrochloride?
The IUPAC name of 1-[3-(dimethylamino)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;hydrochloride (CID 90674936) is 1-[3-(dimethylamino)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;hydrochloride.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;hydrochloride?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;hydrochloride is CN(C)CCCN1C(=O)C(CCCN2CCN(c3ccccc3)CC2)C(=O)c2ccccc21.Cl.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;hydrochloride?
The InChIKey is ZWGOWCSDWQTNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2.ClH/c1-28(2)15-9-17-31-25-14-7-6-12-23(25)26(32)24(27(31)33)13-8-16-29-18-20-30(21-19-29)22-10-4-3-5-11-22;/h3-7,10-12,14,24H,8-9,13,15-21H2,1-2H3;1H.
What are the key properties of 1-[3-(dimethylamino)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;hydrochloride?
1-[3-(dimethylamino)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;hydrochloride has a molecular weight of 485.07 g/mol, XLogP of 3.81, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;hydrochloride is sourced from PubChem (CID 90674936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).