2-methyl-7-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]naphthalene-1-carbaldehyde

C21H27N3O — CID 88947180

IUPAC2-methyl-7-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]naphthalene-1-carbaldehyde
SMILESCc1ccc2ccc(N3CCC(N4CCN(C)CC4)C3)cc2c1C=O
InChIInChI=1S/C21H27N3O/c1-16-3-4-17-5-6-18(13-20(17)21(16)15-25)24-8-7-19(14-24)23-11-9-22(2)10-12-23/h3-6,13,15,19H,7-12,14H2,1-2H3
InChIKeyUNFLOEXOAISVAU-UHFFFAOYSA-N
MW337.47 g/mol
LogP2.79
Rot. Bonds3

About 2-methyl-7-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]naphthalene-1-carbaldehyde

2-methyl-7-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]naphthalene-1-carbaldehyde (PubChem CID 88947180) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-methyl-7-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name2-methyl-7-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]naphthalene-1-carbaldehyde
PubChem CID88947180
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name2-methyl-7-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]naphthalene-1-carbaldehyde
SMILESCc1ccc2ccc(N3CCC(N4CCN(C)CC4)C3)cc2c1C=O
InChIInChI=1S/C21H27N3O/c1-16-3-4-17-5-6-18(13-20(17)21(16)15-25)24-8-7-19(14-24)23-11-9-22(2)10-12-23/h3-6,13,15,19H,7-12,14H2,1-2H3
InChIKeyUNFLOEXOAISVAU-UHFFFAOYSA-N
XLogP2.79
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-7-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]naphthalene-1-carbaldehyde?
The IUPAC name of 2-methyl-7-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]naphthalene-1-carbaldehyde (CID 88947180) is 2-methyl-7-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]naphthalene-1-carbaldehyde.
What is the SMILES notation for 2-methyl-7-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]naphthalene-1-carbaldehyde?
The canonical SMILES for 2-methyl-7-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]naphthalene-1-carbaldehyde is Cc1ccc2ccc(N3CCC(N4CCN(C)CC4)C3)cc2c1C=O.
What is the InChIKey of 2-methyl-7-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]naphthalene-1-carbaldehyde?
The InChIKey is UNFLOEXOAISVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-16-3-4-17-5-6-18(13-20(17)21(16)15-25)24-8-7-19(14-24)23-11-9-22(2)10-12-23/h3-6,13,15,19H,7-12,14H2,1-2H3.
What are the key properties of 2-methyl-7-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]naphthalene-1-carbaldehyde?
2-methyl-7-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]naphthalene-1-carbaldehyde has a molecular weight of 337.47 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]naphthalene-1-carbaldehyde is sourced from PubChem (CID 88947180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).