3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)-N-[3-[4-[3-[3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)propanoylamino]propyl]piperazin-1-yl]propyl]propanamide

C38H44N4O8 — CID 10604607

IUPAC3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)-N-[3-[4-[3-[3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)propanoylamino]propyl]piperazin-1-yl]propyl]propanamide
SMILESCC1=C(CCC(=O)NCCCN2CCN(CCCNC(=O)CCC3=C(C)C(=O)c4cccc(O)c4C3=O)CC2)C(=O)c2c(O)cccc2C1=O
InChIInChI=1S/C38H44N4O8/c1-23-25(37(49)33-27(35(23)47)7-3-9-29(33)43)11-13-31(45)39-15-5-17-41-19-21-42(22-20-41)18-6-16-40-32(46)14-12-26-24(2)36(48)28-8-4-10-30(44)34(28)38(26)50/h3-4,7-10,43-44H,5-6,11-22H2,1-2H3,(H,39,45)(H,40,46)
InChIKeyMABOHBRDFFXADJ-UHFFFAOYSA-N
MW684.79 g/mol
LogP3.38
Rot. Bonds14

About 3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)-N-[3-[4-[3-[3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)propanoylamino]propyl]piperazin-1-yl]propyl]propanamide

3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)-N-[3-[4-[3-[3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)propanoylamino]propyl]piperazin-1-yl]propyl]propanamide (PubChem CID 10604607) has the molecular formula C38H44N4O8 and a molecular weight of 684.79 g/mol. Its IUPAC name is 3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)-N-[3-[4-[3-[3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)propanoylamino]propyl]piperazin-1-yl]propyl]propanamide.

Molecular Properties

Compound Name3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)-N-[3-[4-[3-[3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)propanoylamino]propyl]piperazin-1-yl]propyl]propanamide
PubChem CID10604607
Molecular FormulaC38H44N4O8
Molecular Weight684.79 g/mol
Exact Mass684.32
IUPAC Name3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)-N-[3-[4-[3-[3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)propanoylamino]propyl]piperazin-1-yl]propyl]propanamide
SMILESCC1=C(CCC(=O)NCCCN2CCN(CCCNC(=O)CCC3=C(C)C(=O)c4cccc(O)c4C3=O)CC2)C(=O)c2c(O)cccc2C1=O
InChIInChI=1S/C38H44N4O8/c1-23-25(37(49)33-27(35(23)47)7-3-9-29(33)43)11-13-31(45)39-15-5-17-41-19-21-42(22-20-41)18-6-16-40-32(46)14-12-26-24(2)36(48)28-8-4-10-30(44)34(28)38(26)50/h3-4,7-10,43-44H,5-6,11-22H2,1-2H3,(H,39,45)(H,40,46)
InChIKeyMABOHBRDFFXADJ-UHFFFAOYSA-N
XLogP3.38
TPSA173.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.79
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)-N-[3-[4-[3-[3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)propanoylamino]propyl]piperazin-1-yl]propyl]propanamide?
The IUPAC name of 3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)-N-[3-[4-[3-[3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)propanoylamino]propyl]piperazin-1-yl]propyl]propanamide (CID 10604607) is 3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)-N-[3-[4-[3-[3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)propanoylamino]propyl]piperazin-1-yl]propyl]propanamide.
What is the SMILES notation for 3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)-N-[3-[4-[3-[3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)propanoylamino]propyl]piperazin-1-yl]propyl]propanamide?
The canonical SMILES for 3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)-N-[3-[4-[3-[3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)propanoylamino]propyl]piperazin-1-yl]propyl]propanamide is CC1=C(CCC(=O)NCCCN2CCN(CCCNC(=O)CCC3=C(C)C(=O)c4cccc(O)c4C3=O)CC2)C(=O)c2c(O)cccc2C1=O.
What is the InChIKey of 3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)-N-[3-[4-[3-[3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)propanoylamino]propyl]piperazin-1-yl]propyl]propanamide?
The InChIKey is MABOHBRDFFXADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N4O8/c1-23-25(37(49)33-27(35(23)47)7-3-9-29(33)43)11-13-31(45)39-15-5-17-41-19-21-42(22-20-41)18-6-16-40-32(46)14-12-26-24(2)36(48)28-8-4-10-30(44)34(28)38(26)50/h3-4,7-10,43-44H,5-6,11-22H2,1-2H3,(H,39,45)(H,40,46).
What are the key properties of 3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)-N-[3-[4-[3-[3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)propanoylamino]propyl]piperazin-1-yl]propyl]propanamide?
3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)-N-[3-[4-[3-[3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)propanoylamino]propyl]piperazin-1-yl]propyl]propanamide has a molecular weight of 684.79 g/mol, XLogP of 3.38, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)-N-[3-[4-[3-[3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)propanoylamino]propyl]piperazin-1-yl]propyl]propanamide is sourced from PubChem (CID 10604607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).