5-hydroxy-2,3-bis[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione

C26H34N4O5 — CID 10504974

IUPAC5-hydroxy-2,3-bis[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione
SMILESCN1CCN(C(=O)CCC2=C(CCC(=O)N3CCN(C)CC3)C(=O)c3c(O)cccc3C2=O)CC1
InChIInChI=1S/C26H34N4O5/c1-27-10-14-29(15-11-27)22(32)8-6-18-19(7-9-23(33)30-16-12-28(2)13-17-30)26(35)24-20(25(18)34)4-3-5-21(24)31/h3-5,31H,6-17H2,1-2H3
InChIKeySMHFLHWDDIGZID-UHFFFAOYSA-N
MW482.58 g/mol
LogP1.18
Rot. Bonds6

About 5-hydroxy-2,3-bis[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione

5-hydroxy-2,3-bis[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione (PubChem CID 10504974) has the molecular formula C26H34N4O5 and a molecular weight of 482.58 g/mol. Its IUPAC name is 5-hydroxy-2,3-bis[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name5-hydroxy-2,3-bis[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione
PubChem CID10504974
Molecular FormulaC26H34N4O5
Molecular Weight482.58 g/mol
Exact Mass482.25
IUPAC Name5-hydroxy-2,3-bis[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione
SMILESCN1CCN(C(=O)CCC2=C(CCC(=O)N3CCN(C)CC3)C(=O)c3c(O)cccc3C2=O)CC1
InChIInChI=1S/C26H34N4O5/c1-27-10-14-29(15-11-27)22(32)8-6-18-19(7-9-23(33)30-16-12-28(2)13-17-30)26(35)24-20(25(18)34)4-3-5-21(24)31/h3-5,31H,6-17H2,1-2H3
InChIKeySMHFLHWDDIGZID-UHFFFAOYSA-N
XLogP1.18
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,3-bis[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione?
The IUPAC name of 5-hydroxy-2,3-bis[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione (CID 10504974) is 5-hydroxy-2,3-bis[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione.
What is the SMILES notation for 5-hydroxy-2,3-bis[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione?
The canonical SMILES for 5-hydroxy-2,3-bis[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione is CN1CCN(C(=O)CCC2=C(CCC(=O)N3CCN(C)CC3)C(=O)c3c(O)cccc3C2=O)CC1.
What is the InChIKey of 5-hydroxy-2,3-bis[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione?
The InChIKey is SMHFLHWDDIGZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O5/c1-27-10-14-29(15-11-27)22(32)8-6-18-19(7-9-23(33)30-16-12-28(2)13-17-30)26(35)24-20(25(18)34)4-3-5-21(24)31/h3-5,31H,6-17H2,1-2H3.
What are the key properties of 5-hydroxy-2,3-bis[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione?
5-hydroxy-2,3-bis[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione has a molecular weight of 482.58 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2,3-bis[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione is sourced from PubChem (CID 10504974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).