1-[3-(dimethylamino)propyl]-6-nitro-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;hydrochloride

C27H36ClN5O4 — CID 90675098

IUPAC1-[3-(dimethylamino)propyl]-6-nitro-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;hydrochloride
SMILESCN(C)CCCN1C(=O)C(CCCN2CCN(c3ccccc3)CC2)C(=O)c2cc([N+](=O)[O-])ccc21.Cl
InChIInChI=1S/C27H35N5O4.ClH/c1-28(2)13-7-15-31-25-12-11-22(32(35)36)20-24(25)26(33)23(27(31)34)10-6-14-29-16-18-30(19-17-29)21-8-4-3-5-9-21;/h3-5,8-9,11-12,20,23H,6-7,10,13-19H2,1-2H3;1H
InChIKeyJRWJFBIEZJFOSH-UHFFFAOYSA-N
MW530.07 g/mol
LogP3.72
Rot. Bonds10

About 1-[3-(dimethylamino)propyl]-6-nitro-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;hydrochloride

1-[3-(dimethylamino)propyl]-6-nitro-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;hydrochloride (PubChem CID 90675098) has the molecular formula C27H36ClN5O4 and a molecular weight of 530.07 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-6-nitro-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;hydrochloride.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-6-nitro-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;hydrochloride
PubChem CID90675098
Molecular FormulaC27H36ClN5O4
Molecular Weight530.07 g/mol
Exact Mass529.25
IUPAC Name1-[3-(dimethylamino)propyl]-6-nitro-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;hydrochloride
SMILESCN(C)CCCN1C(=O)C(CCCN2CCN(c3ccccc3)CC2)C(=O)c2cc([N+](=O)[O-])ccc21.Cl
InChIInChI=1S/C27H35N5O4.ClH/c1-28(2)13-7-15-31-25-12-11-22(32(35)36)20-24(25)26(33)23(27(31)34)10-6-14-29-16-18-30(19-17-29)21-8-4-3-5-9-21;/h3-5,8-9,11-12,20,23H,6-7,10,13-19H2,1-2H3;1H
InChIKeyJRWJFBIEZJFOSH-UHFFFAOYSA-N
XLogP3.72
TPSA90.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.07
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(dimethylamino)propyl]-6-nitro-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione
CID 90675099
6-chloro-1-[3-(dimethylamino)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione
CID 90675097
1-[3-(dimethylamino)propyl]-3-[6-(4-phenylpiperazin-1-yl)hexyl]quinoline-2,4-dione
CID 90674943
1-[2-(dimethylamino)ethyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;oxalic acid
CID 90675080
tert-butyl-[3-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propyl]carbamic acid
CID 174174377
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide
CID 55861753
2,4-dinitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]aniline
CID 38794679
4-[2-(dimethylamino)ethyl]-1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid
CID 70361519
6-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]quinolin-2-amine
CID 11619309
3-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-ol
CID 60500907
1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-nitroindole-2,3-dione
CID 3658867
N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine
CID 59597809

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-6-nitro-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;hydrochloride?
The IUPAC name of 1-[3-(dimethylamino)propyl]-6-nitro-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;hydrochloride (CID 90675098) is 1-[3-(dimethylamino)propyl]-6-nitro-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;hydrochloride.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-6-nitro-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;hydrochloride?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-6-nitro-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;hydrochloride is CN(C)CCCN1C(=O)C(CCCN2CCN(c3ccccc3)CC2)C(=O)c2cc([N+](=O)[O-])ccc21.Cl.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-6-nitro-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;hydrochloride?
The InChIKey is JRWJFBIEZJFOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4.ClH/c1-28(2)13-7-15-31-25-12-11-22(32(35)36)20-24(25)26(33)23(27(31)34)10-6-14-29-16-18-30(19-17-29)21-8-4-3-5-9-21;/h3-5,8-9,11-12,20,23H,6-7,10,13-19H2,1-2H3;1H.
What are the key properties of 1-[3-(dimethylamino)propyl]-6-nitro-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;hydrochloride?
1-[3-(dimethylamino)propyl]-6-nitro-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;hydrochloride has a molecular weight of 530.07 g/mol, XLogP of 3.72, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-6-nitro-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;hydrochloride is sourced from PubChem (CID 90675098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).