[(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate

C33H35F3N2O4 — CID 66631489

IUPAC[(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
SMILESCc1cc2nc(C(F)(F)F)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C
InChIInChI=1S/C33H35F3N2O4/c1-18-16-22-20(9-11-25(38-22)33(34,35)36)28(21-8-10-23-27-19(13-15-40-23)12-14-37-29(21)27)26(18)24(42-32(5,6)7)17-41-30(39)31(2,3)4/h8-12,14,16,24H,13,15,17H2,1-7H3/t24-/m1/s1
InChIKeyHIQVHRBYEJPSAB-XMMPIXPASA-N
MW580.65 g/mol
LogP8.16
Rot. Bonds5

About [(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate

[(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate (PubChem CID 66631489) has the molecular formula C33H35F3N2O4 and a molecular weight of 580.65 g/mol. Its IUPAC name is [(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
PubChem CID66631489
Molecular FormulaC33H35F3N2O4
Molecular Weight580.65 g/mol
Exact Mass580.25
IUPAC Name[(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
SMILESCc1cc2nc(C(F)(F)F)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C
InChIInChI=1S/C33H35F3N2O4/c1-18-16-22-20(9-11-25(38-22)33(34,35)36)28(21-8-10-23-27-19(13-15-40-23)12-14-37-29(21)27)26(18)24(42-32(5,6)7)17-41-30(39)31(2,3)4/h8-12,14,16,24H,13,15,17H2,1-7H3/t24-/m1/s1
InChIKeyHIQVHRBYEJPSAB-XMMPIXPASA-N
XLogP8.16
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.65
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate (CID 66631489) is [(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate is Cc1cc2nc(C(F)(F)F)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.
What is the InChIKey of [(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?
The InChIKey is HIQVHRBYEJPSAB-XMMPIXPASA-N. The full InChI is InChI=1S/C33H35F3N2O4/c1-18-16-22-20(9-11-25(38-22)33(34,35)36)28(21-8-10-23-27-19(13-15-40-23)12-14-37-29(21)27)26(18)24(42-32(5,6)7)17-41-30(39)31(2,3)4/h8-12,14,16,24H,13,15,17H2,1-7H3/t24-/m1/s1.
What are the key properties of [(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?
[(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate has a molecular weight of 580.65 g/mol, XLogP of 8.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 66631489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).