2-hydroxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]naphthalene-1-carbaldehyde

C21H27N3O2 — CID 88947033

IUPAC2-hydroxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]naphthalene-1-carbaldehyde
SMILESCN1CCN(C2CCN(c3ccc4c(C=O)c(O)ccc4c3)CC2)CC1
InChIInChI=1S/C21H27N3O2/c1-22-10-12-24(13-11-22)17-6-8-23(9-7-17)18-3-4-19-16(14-18)2-5-21(26)20(19)15-25/h2-5,14-15,17,26H,6-13H2,1H3
InChIKeyGCLZIERCCOMWOG-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.57
Rot. Bonds3

About 2-hydroxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]naphthalene-1-carbaldehyde

2-hydroxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]naphthalene-1-carbaldehyde (PubChem CID 88947033) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-hydroxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name2-hydroxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]naphthalene-1-carbaldehyde
PubChem CID88947033
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name2-hydroxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]naphthalene-1-carbaldehyde
SMILESCN1CCN(C2CCN(c3ccc4c(C=O)c(O)ccc4c3)CC2)CC1
InChIInChI=1S/C21H27N3O2/c1-22-10-12-24(13-11-22)17-6-8-23(9-7-17)18-3-4-19-16(14-18)2-5-21(26)20(19)15-25/h2-5,14-15,17,26H,6-13H2,1H3
InChIKeyGCLZIERCCOMWOG-UHFFFAOYSA-N
XLogP2.57
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]naphthalene-1-carbaldehyde?
The IUPAC name of 2-hydroxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]naphthalene-1-carbaldehyde (CID 88947033) is 2-hydroxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]naphthalene-1-carbaldehyde.
What is the SMILES notation for 2-hydroxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]naphthalene-1-carbaldehyde?
The canonical SMILES for 2-hydroxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]naphthalene-1-carbaldehyde is CN1CCN(C2CCN(c3ccc4c(C=O)c(O)ccc4c3)CC2)CC1.
What is the InChIKey of 2-hydroxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]naphthalene-1-carbaldehyde?
The InChIKey is GCLZIERCCOMWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-22-10-12-24(13-11-22)17-6-8-23(9-7-17)18-3-4-19-16(14-18)2-5-21(26)20(19)15-25/h2-5,14-15,17,26H,6-13H2,1H3.
What are the key properties of 2-hydroxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]naphthalene-1-carbaldehyde?
2-hydroxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]naphthalene-1-carbaldehyde has a molecular weight of 353.47 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]naphthalene-1-carbaldehyde is sourced from PubChem (CID 88947033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).