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

C22H29N3O4 — CID 10620955

IUPAC3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
SMILESCC1=C(CCC(=O)NCCCN2CCN(C)CC2)C(=O)c2c(O)cccc2C1=O
InChIInChI=1S/C22H29N3O4/c1-15-16(22(29)20-17(21(15)28)5-3-6-18(20)26)7-8-19(27)23-9-4-10-25-13-11-24(2)12-14-25/h3,5-6,26H,4,7-14H2,1-2H3,(H,23,27)
InChIKeyXNSRPLZWJJGVSM-UHFFFAOYSA-N
MW399.49 g/mol
LogP1.62
Rot. Bonds7

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

3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide (PubChem CID 10620955) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide.

Molecular Properties

Compound Name3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
PubChem CID10620955
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
SMILESCC1=C(CCC(=O)NCCCN2CCN(C)CC2)C(=O)c2c(O)cccc2C1=O
InChIInChI=1S/C22H29N3O4/c1-15-16(22(29)20-17(21(15)28)5-3-6-18(20)26)7-8-19(27)23-9-4-10-25-13-11-24(2)12-14-25/h3,5-6,26H,4,7-14H2,1-2H3,(H,23,27)
InChIKeyXNSRPLZWJJGVSM-UHFFFAOYSA-N
XLogP1.62
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methylpiperazin-1-yl)propyl]propanamide?
The IUPAC name of 3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide (CID 10620955) is 3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide.
What is the SMILES notation for 3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide?
The canonical SMILES for 3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide is CC1=C(CCC(=O)NCCCN2CCN(C)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-methylpiperazin-1-yl)propyl]propanamide?
The InChIKey is XNSRPLZWJJGVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-15-16(22(29)20-17(21(15)28)5-3-6-18(20)26)7-8-19(27)23-9-4-10-25-13-11-24(2)12-14-25/h3,5-6,26H,4,7-14H2,1-2H3,(H,23,27).
What are the key properties of 3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide?
3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide has a molecular weight of 399.49 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-methylpiperazin-1-yl)propyl]propanamide is sourced from PubChem (CID 10620955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).