[2-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(2-methylbutan-2-yloxy)ethyl] formate

C30H32N2O4 — CID 123614354

IUPAC[2-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(2-methylbutan-2-yloxy)ethyl] formate
SMILESCCC(C)(C)OC(COC=O)c1c(C)cc2nc(C)ccc2c1-c1ccc2c3c(ccnc13)CCO2
InChIInChI=1S/C30H32N2O4/c1-6-30(4,5)36-25(16-34-17-33)26-18(2)15-23-21(8-7-19(3)32-23)28(26)22-9-10-24-27-20(12-14-35-24)11-13-31-29(22)27/h7-11,13,15,17,25H,6,12,14,16H2,1-5H3
InChIKeyXBAOMTJRCSEWPU-UHFFFAOYSA-N
MW484.60 g/mol
LogP6.42
Rot. Bonds8

About [2-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(2-methylbutan-2-yloxy)ethyl] formate

[2-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(2-methylbutan-2-yloxy)ethyl] formate (PubChem CID 123614354) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is [2-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(2-methylbutan-2-yloxy)ethyl] formate.

Molecular Properties

Compound Name[2-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(2-methylbutan-2-yloxy)ethyl] formate
PubChem CID123614354
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Name[2-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(2-methylbutan-2-yloxy)ethyl] formate
SMILESCCC(C)(C)OC(COC=O)c1c(C)cc2nc(C)ccc2c1-c1ccc2c3c(ccnc13)CCO2
InChIInChI=1S/C30H32N2O4/c1-6-30(4,5)36-25(16-34-17-33)26-18(2)15-23-21(8-7-19(3)32-23)28(26)22-9-10-24-27-20(12-14-35-24)11-13-31-29(22)27/h7-11,13,15,17,25H,6,12,14,16H2,1-5H3
InChIKeyXBAOMTJRCSEWPU-UHFFFAOYSA-N
XLogP6.42
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(2-methylbutan-2-yloxy)ethyl] formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(2-methylbutan-2-yloxy)ethyl] formate?
The IUPAC name of [2-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(2-methylbutan-2-yloxy)ethyl] formate (CID 123614354) is [2-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(2-methylbutan-2-yloxy)ethyl] formate.
What is the SMILES notation for [2-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(2-methylbutan-2-yloxy)ethyl] formate?
The canonical SMILES for [2-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(2-methylbutan-2-yloxy)ethyl] formate is CCC(C)(C)OC(COC=O)c1c(C)cc2nc(C)ccc2c1-c1ccc2c3c(ccnc13)CCO2.
What is the InChIKey of [2-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(2-methylbutan-2-yloxy)ethyl] formate?
The InChIKey is XBAOMTJRCSEWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-6-30(4,5)36-25(16-34-17-33)26-18(2)15-23-21(8-7-19(3)32-23)28(26)22-9-10-24-27-20(12-14-35-24)11-13-31-29(22)27/h7-11,13,15,17,25H,6,12,14,16H2,1-5H3.
What are the key properties of [2-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(2-methylbutan-2-yloxy)ethyl] formate?
[2-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(2-methylbutan-2-yloxy)ethyl] formate has a molecular weight of 484.60 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(2-methylbutan-2-yloxy)ethyl] formate is sourced from PubChem (CID 123614354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).