8-methyl-10-[3-methyl-2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-7-oxa-2,3-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene-5-carboxylic acid

C31H31N4O5+ — CID 123899120

IUPAC8-methyl-10-[3-methyl-2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-7-oxa-2,3-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene-5-carboxylic acid
SMILESCc1cccc(-c2cccc3[n+]2C(C)Oc2c(C(=O)O)cnn2-3)c1OCc1ccc2c(c1)CCN(C1COC1)C2
InChIInChI=1S/C31H30N4O5/c1-19-5-3-6-25(27-7-4-8-28-34(27)20(2)40-30-26(31(36)37)14-32-35(28)30)29(19)39-16-21-9-10-23-15-33(24-17-38-18-24)12-11-22(23)13-21/h3-10,13-14,20,24H,11-12,15-18H2,1-2H3/p+1
InChIKeySDFJNYCMXLEZKZ-UHFFFAOYSA-O
MW539.61 g/mol
LogP4.08
Rot. Bonds6

About 8-methyl-10-[3-methyl-2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-7-oxa-2,3-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene-5-carboxylic acid

8-methyl-10-[3-methyl-2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-7-oxa-2,3-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene-5-carboxylic acid (PubChem CID 123899120) has the molecular formula C31H31N4O5+ and a molecular weight of 539.61 g/mol. Its IUPAC name is 8-methyl-10-[3-methyl-2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-7-oxa-2,3-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene-5-carboxylic acid.

Molecular Properties

Compound Name8-methyl-10-[3-methyl-2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-7-oxa-2,3-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene-5-carboxylic acid
PubChem CID123899120
Molecular FormulaC31H31N4O5+
Molecular Weight539.61 g/mol
Exact Mass539.23
IUPAC Name8-methyl-10-[3-methyl-2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-7-oxa-2,3-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene-5-carboxylic acid
SMILESCc1cccc(-c2cccc3[n+]2C(C)Oc2c(C(=O)O)cnn2-3)c1OCc1ccc2c(c1)CCN(C1COC1)C2
InChIInChI=1S/C31H30N4O5/c1-19-5-3-6-25(27-7-4-8-28-34(27)20(2)40-30-26(31(36)37)14-32-35(28)30)29(19)39-16-21-9-10-23-15-33(24-17-38-18-24)12-11-22(23)13-21/h3-10,13-14,20,24H,11-12,15-18H2,1-2H3/p+1
InChIKeySDFJNYCMXLEZKZ-UHFFFAOYSA-O
XLogP4.08
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.61
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 8-methyl-10-[3-methyl-2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-7-oxa-2,3-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-methyl-10-[3-methyl-2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-7-oxa-2,3-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene-5-carboxylic acid?
The IUPAC name of 8-methyl-10-[3-methyl-2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-7-oxa-2,3-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene-5-carboxylic acid (CID 123899120) is 8-methyl-10-[3-methyl-2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-7-oxa-2,3-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene-5-carboxylic acid.
What is the SMILES notation for 8-methyl-10-[3-methyl-2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-7-oxa-2,3-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene-5-carboxylic acid?
The canonical SMILES for 8-methyl-10-[3-methyl-2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-7-oxa-2,3-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene-5-carboxylic acid is Cc1cccc(-c2cccc3[n+]2C(C)Oc2c(C(=O)O)cnn2-3)c1OCc1ccc2c(c1)CCN(C1COC1)C2.
What is the InChIKey of 8-methyl-10-[3-methyl-2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-7-oxa-2,3-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene-5-carboxylic acid?
The InChIKey is SDFJNYCMXLEZKZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H30N4O5/c1-19-5-3-6-25(27-7-4-8-28-34(27)20(2)40-30-26(31(36)37)14-32-35(28)30)29(19)39-16-21-9-10-23-15-33(24-17-38-18-24)12-11-22(23)13-21/h3-10,13-14,20,24H,11-12,15-18H2,1-2H3/p+1.
What are the key properties of 8-methyl-10-[3-methyl-2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-7-oxa-2,3-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene-5-carboxylic acid?
8-methyl-10-[3-methyl-2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-7-oxa-2,3-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene-5-carboxylic acid has a molecular weight of 539.61 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-10-[3-methyl-2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-7-oxa-2,3-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene-5-carboxylic acid is sourced from PubChem (CID 123899120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).