2-butoxy-2-[2-(hydroxymethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]acetic acid

C28H28N2O5 — CID 66631856

IUPAC2-butoxy-2-[2-(hydroxymethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]acetic acid
SMILESCCCCOC(C(=O)O)c1c(C)cc2nc(CO)ccc2c1-c1ccc2c3c(ccnc13)CCO2
InChIInChI=1S/C28H28N2O5/c1-3-4-12-35-27(28(32)33)23-16(2)14-21-19(6-5-18(15-31)30-21)25(23)20-7-8-22-24-17(10-13-34-22)9-11-29-26(20)24/h5-9,11,14,27,31H,3-4,10,12-13,15H2,1-2H3,(H,32,33)
InChIKeyQULHPZVQPJXULR-UHFFFAOYSA-N
MW472.54 g/mol
LogP5.13
Rot. Bonds8

About 2-butoxy-2-[2-(hydroxymethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]acetic acid

2-butoxy-2-[2-(hydroxymethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]acetic acid (PubChem CID 66631856) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is 2-butoxy-2-[2-(hydroxymethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]acetic acid.

Molecular Properties

Compound Name2-butoxy-2-[2-(hydroxymethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]acetic acid
PubChem CID66631856
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name2-butoxy-2-[2-(hydroxymethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]acetic acid
SMILESCCCCOC(C(=O)O)c1c(C)cc2nc(CO)ccc2c1-c1ccc2c3c(ccnc13)CCO2
InChIInChI=1S/C28H28N2O5/c1-3-4-12-35-27(28(32)33)23-16(2)14-21-19(6-5-18(15-31)30-21)25(23)20-7-8-22-24-17(10-13-34-22)9-11-29-26(20)24/h5-9,11,14,27,31H,3-4,10,12-13,15H2,1-2H3,(H,32,33)
InChIKeyQULHPZVQPJXULR-UHFFFAOYSA-N
XLogP5.13
TPSA101.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-butoxy-2-[2-(hydroxymethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]acetic acid?
The IUPAC name of 2-butoxy-2-[2-(hydroxymethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]acetic acid (CID 66631856) is 2-butoxy-2-[2-(hydroxymethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]acetic acid.
What is the SMILES notation for 2-butoxy-2-[2-(hydroxymethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]acetic acid?
The canonical SMILES for 2-butoxy-2-[2-(hydroxymethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]acetic acid is CCCCOC(C(=O)O)c1c(C)cc2nc(CO)ccc2c1-c1ccc2c3c(ccnc13)CCO2.
What is the InChIKey of 2-butoxy-2-[2-(hydroxymethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]acetic acid?
The InChIKey is QULHPZVQPJXULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-3-4-12-35-27(28(32)33)23-16(2)14-21-19(6-5-18(15-31)30-21)25(23)20-7-8-22-24-17(10-13-34-22)9-11-29-26(20)24/h5-9,11,14,27,31H,3-4,10,12-13,15H2,1-2H3,(H,32,33).
What are the key properties of 2-butoxy-2-[2-(hydroxymethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]acetic acid?
2-butoxy-2-[2-(hydroxymethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]acetic acid has a molecular weight of 472.54 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-2-[2-(hydroxymethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]acetic acid is sourced from PubChem (CID 66631856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).