2-[6-[3-methanimidoyl-4-(methylamino)phenyl]-3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid

C36H35N3O4 — CID 123630435

About 2-[6-[3-methanimidoyl-4-(methylamino)phenyl]-3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid

2-[6-[3-methanimidoyl-4-(methylamino)phenyl]-3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid (PubChem CID 123630435) has the molecular formula C36H35N3O4 and a molecular weight of 573.69 g/mol. Its IUPAC name is 2-[6-[3-methanimidoyl-4-(methylamino)phenyl]-3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[3-methanimidoyl-4-(methylamino)phenyl]-3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid
• PubChem CID: 123630435
• Molecular Formula: C36H35N3O4
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.26
• IUPAC Name: 2-[6-[3-methanimidoyl-4-(methylamino)phenyl]-3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid
• SMILES: [H]/N=C/c1cc(-c2ccc3c(-c4c(OC(C)(C)C)cc5c6c(ccnc46)CCO5)c(CC(=O)O)c(C)cc3c2)ccc1NC
• InChI: InChI=1S/C36H35N3O4/c1-20-14-24-15-22(23-7-9-28(38-5)25(16-23)19-37)6-8-26(24)33(27(20)17-31(40)41)34-30(43-36(2,3)4)18-29-32-21(11-13-42-29)10-12-39-35(32)34/h6-10,12,14-16,18-19,37-38H,11,13,17H2,1-5H3,(H,40,41)/b37-19+
• InChIKey: LSYLIPJAURGQDB-SAEPALGJSA-N
• XLogP: 7.81
• TPSA: 104.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-methanimidoyl-4-(methylamino)phenyl]-3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid?

The IUPAC name of 2-[6-[3-methanimidoyl-4-(methylamino)phenyl]-3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid (CID 123630435) is 2-[6-[3-methanimidoyl-4-(methylamino)phenyl]-3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid.

What is the SMILES notation for 2-[6-[3-methanimidoyl-4-(methylamino)phenyl]-3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid?

The canonical SMILES for 2-[6-[3-methanimidoyl-4-(methylamino)phenyl]-3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid is [H]/N=C/c1cc(-c2ccc3c(-c4c(OC(C)(C)C)cc5c6c(ccnc46)CCO5)c(CC(=O)O)c(C)cc3c2)ccc1NC.

What is the InChIKey of 2-[6-[3-methanimidoyl-4-(methylamino)phenyl]-3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid?

The InChIKey is LSYLIPJAURGQDB-SAEPALGJSA-N. The full InChI is InChI=1S/C36H35N3O4/c1-20-14-24-15-22(23-7-9-28(38-5)25(16-23)19-37)6-8-26(24)33(27(20)17-31(40)41)34-30(43-36(2,3)4)18-29-32-21(11-13-42-29)10-12-39-35(32)34/h6-10,12,14-16,18-19,37-38H,11,13,17H2,1-5H3,(H,40,41)/b37-19+.

What are the key properties of 2-[6-[3-methanimidoyl-4-(methylamino)phenyl]-3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid?

2-[6-[3-methanimidoyl-4-(methylamino)phenyl]-3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid has a molecular weight of 573.69 g/mol, XLogP of 7.81, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[3-methanimidoyl-4-(methylamino)phenyl]-3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid is sourced from PubChem (CID 123630435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).