2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethane-1,1-diol

C30H34N2O4 — CID 123371748

About 2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethane-1,1-diol

2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethane-1,1-diol (PubChem CID 123371748) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is 2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethane-1,1-diol.

Molecular Properties

• Compound Name: 2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethane-1,1-diol
• PubChem CID: 123371748
• Molecular Formula: C30H34N2O4
• Molecular Weight: 486.61 g/mol
• Exact Mass: 486.25
• IUPAC Name: 2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethane-1,1-diol
• SMILES: Cc1cc2nc(C(C)C)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1C(OC(C)(C)C)C(O)O
• InChI: InChI=1S/C30H34N2O4/c1-16(2)21-9-7-19-22(32-21)15-17(3)24(28(29(33)34)36-30(4,5)6)26(19)20-8-10-23-25-18(12-14-35-23)11-13-31-27(20)25/h7-11,13,15-16,28-29,33-34H,12,14H2,1-6H3
• InChIKey: RDHASHARKVIAAB-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 84.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.61
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethane-1,1-diol?

The IUPAC name of 2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethane-1,1-diol (CID 123371748) is 2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethane-1,1-diol.

What is the SMILES notation for 2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethane-1,1-diol?

The canonical SMILES for 2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethane-1,1-diol is Cc1cc2nc(C(C)C)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1C(OC(C)(C)C)C(O)O.

What is the InChIKey of 2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethane-1,1-diol?

The InChIKey is RDHASHARKVIAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O4/c1-16(2)21-9-7-19-22(32-21)15-17(3)24(28(29(33)34)36-30(4,5)6)26(19)20-8-10-23-25-18(12-14-35-23)11-13-31-27(20)25/h7-11,13,15-16,28-29,33-34H,12,14H2,1-6H3.

What are the key properties of 2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethane-1,1-diol?

2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethane-1,1-diol has a molecular weight of 486.61 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethane-1,1-diol is sourced from PubChem (CID 123371748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).