[2-methylidene-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1,8-naphthyridin-1-yl]methyl 3-methylbutanoate

C33H42N4O3 — CID 166691443

IUPAC[2-methylidene-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1,8-naphthyridin-1-yl]methyl 3-methylbutanoate
SMILESC=C1CCc2ccc(OCCCCN3CCN(c4cccc5ccccc45)CC3)nc2N1COC(=O)CC(C)C
InChIInChI=1S/C33H42N4O3/c1-25(2)23-32(38)40-24-37-26(3)13-14-28-15-16-31(34-33(28)37)39-22-7-6-17-35-18-20-36(21-19-35)30-12-8-10-27-9-4-5-11-29(27)30/h4-5,8-12,15-16,25H,3,6-7,13-14,17-24H2,1-2H3
InChIKeySVYHHAXMJDTAQR-UHFFFAOYSA-N
MW542.72 g/mol
LogP6.03
Rot. Bonds11

About [2-methylidene-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1,8-naphthyridin-1-yl]methyl 3-methylbutanoate

[2-methylidene-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1,8-naphthyridin-1-yl]methyl 3-methylbutanoate (PubChem CID 166691443) has the molecular formula C33H42N4O3 and a molecular weight of 542.72 g/mol. Its IUPAC name is [2-methylidene-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1,8-naphthyridin-1-yl]methyl 3-methylbutanoate.

Molecular Properties

Compound Name[2-methylidene-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1,8-naphthyridin-1-yl]methyl 3-methylbutanoate
PubChem CID166691443
Molecular FormulaC33H42N4O3
Molecular Weight542.72 g/mol
Exact Mass542.33
IUPAC Name[2-methylidene-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1,8-naphthyridin-1-yl]methyl 3-methylbutanoate
SMILESC=C1CCc2ccc(OCCCCN3CCN(c4cccc5ccccc45)CC3)nc2N1COC(=O)CC(C)C
InChIInChI=1S/C33H42N4O3/c1-25(2)23-32(38)40-24-37-26(3)13-14-28-15-16-31(34-33(28)37)39-22-7-6-17-35-18-20-36(21-19-35)30-12-8-10-27-9-4-5-11-29(27)30/h4-5,8-12,15-16,25H,3,6-7,13-14,17-24H2,1-2H3
InChIKeySVYHHAXMJDTAQR-UHFFFAOYSA-N
XLogP6.03
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.72
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methylidene-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1,8-naphthyridin-1-yl]methyl 3-methylbutanoate?
The IUPAC name of [2-methylidene-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1,8-naphthyridin-1-yl]methyl 3-methylbutanoate (CID 166691443) is [2-methylidene-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1,8-naphthyridin-1-yl]methyl 3-methylbutanoate.
What is the SMILES notation for [2-methylidene-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1,8-naphthyridin-1-yl]methyl 3-methylbutanoate?
The canonical SMILES for [2-methylidene-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1,8-naphthyridin-1-yl]methyl 3-methylbutanoate is C=C1CCc2ccc(OCCCCN3CCN(c4cccc5ccccc45)CC3)nc2N1COC(=O)CC(C)C.
What is the InChIKey of [2-methylidene-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1,8-naphthyridin-1-yl]methyl 3-methylbutanoate?
The InChIKey is SVYHHAXMJDTAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O3/c1-25(2)23-32(38)40-24-37-26(3)13-14-28-15-16-31(34-33(28)37)39-22-7-6-17-35-18-20-36(21-19-35)30-12-8-10-27-9-4-5-11-29(27)30/h4-5,8-12,15-16,25H,3,6-7,13-14,17-24H2,1-2H3.
What are the key properties of [2-methylidene-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1,8-naphthyridin-1-yl]methyl 3-methylbutanoate?
[2-methylidene-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1,8-naphthyridin-1-yl]methyl 3-methylbutanoate has a molecular weight of 542.72 g/mol, XLogP of 6.03, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methylidene-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1,8-naphthyridin-1-yl]methyl 3-methylbutanoate is sourced from PubChem (CID 166691443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).