6-amino-7-[3-[4-(4-methoxybenzoyl)piperazin-1-yl]propylamino]quinoline-5,8-dione

C24H27N5O4 — CID 143764628

IUPAC6-amino-7-[3-[4-(4-methoxybenzoyl)piperazin-1-yl]propylamino]quinoline-5,8-dione
SMILESCOc1ccc(C(=O)N2CCN(CCCNC3=C(N)C(=O)c4cccnc4C3=O)CC2)cc1
InChIInChI=1S/C24H27N5O4/c1-33-17-7-5-16(6-8-17)24(32)29-14-12-28(13-15-29)11-3-10-27-21-19(25)22(30)18-4-2-9-26-20(18)23(21)31/h2,4-9,27H,3,10-15,25H2,1H3
InChIKeyDXMOVGBEPUNUSU-UHFFFAOYSA-N
MW449.51 g/mol
LogP1.08
Rot. Bonds7

About 6-amino-7-[3-[4-(4-methoxybenzoyl)piperazin-1-yl]propylamino]quinoline-5,8-dione

6-amino-7-[3-[4-(4-methoxybenzoyl)piperazin-1-yl]propylamino]quinoline-5,8-dione (PubChem CID 143764628) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is 6-amino-7-[3-[4-(4-methoxybenzoyl)piperazin-1-yl]propylamino]quinoline-5,8-dione.

Molecular Properties

Compound Name6-amino-7-[3-[4-(4-methoxybenzoyl)piperazin-1-yl]propylamino]quinoline-5,8-dione
PubChem CID143764628
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Name6-amino-7-[3-[4-(4-methoxybenzoyl)piperazin-1-yl]propylamino]quinoline-5,8-dione
SMILESCOc1ccc(C(=O)N2CCN(CCCNC3=C(N)C(=O)c4cccnc4C3=O)CC2)cc1
InChIInChI=1S/C24H27N5O4/c1-33-17-7-5-16(6-8-17)24(32)29-14-12-28(13-15-29)11-3-10-27-21-19(25)22(30)18-4-2-9-26-20(18)23(21)31/h2,4-9,27H,3,10-15,25H2,1H3
InChIKeyDXMOVGBEPUNUSU-UHFFFAOYSA-N
XLogP1.08
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-7-[3-[4-(4-methoxybenzoyl)piperazin-1-yl]propylamino]quinoline-5,8-dione?
The IUPAC name of 6-amino-7-[3-[4-(4-methoxybenzoyl)piperazin-1-yl]propylamino]quinoline-5,8-dione (CID 143764628) is 6-amino-7-[3-[4-(4-methoxybenzoyl)piperazin-1-yl]propylamino]quinoline-5,8-dione.
What is the SMILES notation for 6-amino-7-[3-[4-(4-methoxybenzoyl)piperazin-1-yl]propylamino]quinoline-5,8-dione?
The canonical SMILES for 6-amino-7-[3-[4-(4-methoxybenzoyl)piperazin-1-yl]propylamino]quinoline-5,8-dione is COc1ccc(C(=O)N2CCN(CCCNC3=C(N)C(=O)c4cccnc4C3=O)CC2)cc1.
What is the InChIKey of 6-amino-7-[3-[4-(4-methoxybenzoyl)piperazin-1-yl]propylamino]quinoline-5,8-dione?
The InChIKey is DXMOVGBEPUNUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-33-17-7-5-16(6-8-17)24(32)29-14-12-28(13-15-29)11-3-10-27-21-19(25)22(30)18-4-2-9-26-20(18)23(21)31/h2,4-9,27H,3,10-15,25H2,1H3.
What are the key properties of 6-amino-7-[3-[4-(4-methoxybenzoyl)piperazin-1-yl]propylamino]quinoline-5,8-dione?
6-amino-7-[3-[4-(4-methoxybenzoyl)piperazin-1-yl]propylamino]quinoline-5,8-dione has a molecular weight of 449.51 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-[3-[4-(4-methoxybenzoyl)piperazin-1-yl]propylamino]quinoline-5,8-dione is sourced from PubChem (CID 143764628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).