2-amino-3-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propylamino]naphthalene-1,4-dione

C23H33N5O2 — CID 130182190

IUPAC2-amino-3-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propylamino]naphthalene-1,4-dione
SMILESCN1CCC(N2CCN(CCCNC3=C(N)C(=O)c4ccccc4C3=O)CC2)CC1
InChIInChI=1S/C23H33N5O2/c1-26-11-7-17(8-12-26)28-15-13-27(14-16-28)10-4-9-25-21-20(24)22(29)18-5-2-3-6-19(18)23(21)30/h2-3,5-6,17,25H,4,7-16,24H2,1H3
InChIKeyREVPGDCBYQCTHJ-UHFFFAOYSA-N
MW411.55 g/mol
LogP0.93
Rot. Bonds6

About 2-amino-3-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propylamino]naphthalene-1,4-dione

2-amino-3-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propylamino]naphthalene-1,4-dione (PubChem CID 130182190) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-amino-3-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propylamino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-amino-3-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propylamino]naphthalene-1,4-dione
PubChem CID130182190
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Name2-amino-3-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propylamino]naphthalene-1,4-dione
SMILESCN1CCC(N2CCN(CCCNC3=C(N)C(=O)c4ccccc4C3=O)CC2)CC1
InChIInChI=1S/C23H33N5O2/c1-26-11-7-17(8-12-26)28-15-13-27(14-16-28)10-4-9-25-21-20(24)22(29)18-5-2-3-6-19(18)23(21)30/h2-3,5-6,17,25H,4,7-16,24H2,1H3
InChIKeyREVPGDCBYQCTHJ-UHFFFAOYSA-N
XLogP0.93
TPSA81.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-amino-3-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propylamino]naphthalene-1,4-dione?
The IUPAC name of 2-amino-3-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propylamino]naphthalene-1,4-dione (CID 130182190) is 2-amino-3-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propylamino]naphthalene-1,4-dione.
What is the SMILES notation for 2-amino-3-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propylamino]naphthalene-1,4-dione?
The canonical SMILES for 2-amino-3-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propylamino]naphthalene-1,4-dione is CN1CCC(N2CCN(CCCNC3=C(N)C(=O)c4ccccc4C3=O)CC2)CC1.
What is the InChIKey of 2-amino-3-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propylamino]naphthalene-1,4-dione?
The InChIKey is REVPGDCBYQCTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-26-11-7-17(8-12-26)28-15-13-27(14-16-28)10-4-9-25-21-20(24)22(29)18-5-2-3-6-19(18)23(21)30/h2-3,5-6,17,25H,4,7-16,24H2,1H3.
What are the key properties of 2-amino-3-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propylamino]naphthalene-1,4-dione?
2-amino-3-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propylamino]naphthalene-1,4-dione has a molecular weight of 411.55 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propylamino]naphthalene-1,4-dione is sourced from PubChem (CID 130182190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).