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

C27H35ClN4O2 — CID 90675097

IUPAC6-chloro-1-[3-(dimethylamino)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione
SMILESCN(C)CCCN1C(=O)C(CCCN2CCN(c3ccccc3)CC2)C(=O)c2cc(Cl)ccc21
InChIInChI=1S/C27H35ClN4O2/c1-29(2)13-7-15-32-25-12-11-21(28)20-24(25)26(33)23(27(32)34)10-6-14-30-16-18-31(19-17-30)22-8-4-3-5-9-22/h3-5,8-9,11-12,20,23H,6-7,10,13-19H2,1-2H3
InChIKeyDDHUHFHROURHFF-UHFFFAOYSA-N
MW483.06 g/mol
LogP4.04
Rot. Bonds9

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

6-chloro-1-[3-(dimethylamino)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione (PubChem CID 90675097) has the molecular formula C27H35ClN4O2 and a molecular weight of 483.06 g/mol. Its IUPAC name is 6-chloro-1-[3-(dimethylamino)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione.

Molecular Properties

Compound Name6-chloro-1-[3-(dimethylamino)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione
PubChem CID90675097
Molecular FormulaC27H35ClN4O2
Molecular Weight483.06 g/mol
Exact Mass482.24
IUPAC Name6-chloro-1-[3-(dimethylamino)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione
SMILESCN(C)CCCN1C(=O)C(CCCN2CCN(c3ccccc3)CC2)C(=O)c2cc(Cl)ccc21
InChIInChI=1S/C27H35ClN4O2/c1-29(2)13-7-15-32-25-12-11-21(28)20-24(25)26(33)23(27(32)34)10-6-14-30-16-18-31(19-17-30)22-8-4-3-5-9-22/h3-5,8-9,11-12,20,23H,6-7,10,13-19H2,1-2H3
InChIKeyDDHUHFHROURHFF-UHFFFAOYSA-N
XLogP4.04
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.06
LogP ≤ 54.04
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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Related Compounds

1-[3-(dimethylamino)propyl]-6-nitro-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione
CID 90675099
1-[3-(dimethylamino)propyl]-3-[6-(4-phenylpiperazin-1-yl)hexyl]quinoline-2,4-dione
CID 90674943
1-[3-(dimethylamino)propyl]-6-nitro-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;hydrochloride
CID 90675098
1-[2-(dimethylamino)ethyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;oxalic acid
CID 90675080
(2S,3S)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-5-[3-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 15223432
4-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 14086477
2-chloro-5-[3-(dimethylamino)propyl]-11H-benzo[b][1,4]benzodiazepin-6-one
CID 14409
2-chloro-10-[3-(4-phenylpiperazin-1-yl)propyl]phenothiazine
CID 135251831
3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one
CID 177381129
2,5-dichloro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224466
5-chloro-2-methoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224442
4-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzoic acid
CID 63083188

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[3-(dimethylamino)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione?
The IUPAC name of 6-chloro-1-[3-(dimethylamino)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione (CID 90675097) is 6-chloro-1-[3-(dimethylamino)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione.
What is the SMILES notation for 6-chloro-1-[3-(dimethylamino)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione?
The canonical SMILES for 6-chloro-1-[3-(dimethylamino)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione is CN(C)CCCN1C(=O)C(CCCN2CCN(c3ccccc3)CC2)C(=O)c2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-1-[3-(dimethylamino)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione?
The InChIKey is DDHUHFHROURHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN4O2/c1-29(2)13-7-15-32-25-12-11-21(28)20-24(25)26(33)23(27(32)34)10-6-14-30-16-18-31(19-17-30)22-8-4-3-5-9-22/h3-5,8-9,11-12,20,23H,6-7,10,13-19H2,1-2H3.
What are the key properties of 6-chloro-1-[3-(dimethylamino)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione?
6-chloro-1-[3-(dimethylamino)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione has a molecular weight of 483.06 g/mol, XLogP of 4.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[3-(dimethylamino)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione is sourced from PubChem (CID 90675097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).