(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-thiophen-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol

C31H30N2O3S — CID 66631064

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-thiophen-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol
SMILESCc1cc2nc(-c3cccs3)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@@H](CO)OC(C)(C)C
InChIInChI=1S/C31H30N2O3S/c1-18-16-23-20(7-9-22(33-23)26-6-5-15-37-26)29(27(18)25(17-34)36-31(2,3)4)21-8-10-24-28-19(12-14-35-24)11-13-32-30(21)28/h5-11,13,15-16,25,34H,12,14,17H2,1-4H3/t25-/m1/s1
InChIKeyGYHMPMWVDIPISO-RUZDIDTESA-N
MW510.66 g/mol
LogP7.27
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-thiophen-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol

(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-thiophen-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol (PubChem CID 66631064) has the molecular formula C31H30N2O3S and a molecular weight of 510.66 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-thiophen-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol.

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-thiophen-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol
PubChem CID66631064
Molecular FormulaC31H30N2O3S
Molecular Weight510.66 g/mol
Exact Mass510.20
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-thiophen-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol
SMILESCc1cc2nc(-c3cccs3)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@@H](CO)OC(C)(C)C
InChIInChI=1S/C31H30N2O3S/c1-18-16-23-20(7-9-22(33-23)26-6-5-15-37-26)29(27(18)25(17-34)36-31(2,3)4)21-8-10-24-28-19(12-14-35-24)11-13-32-30(21)28/h5-11,13,15-16,25,34H,12,14,17H2,1-4H3/t25-/m1/s1
InChIKeyGYHMPMWVDIPISO-RUZDIDTESA-N
XLogP7.27
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 57.27
H-Bond Donors ≤ 51
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-thiophen-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol 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-thiophen-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol?
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-thiophen-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol (CID 66631064) 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-thiophen-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol.
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-thiophen-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol?
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-thiophen-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol is Cc1cc2nc(-c3cccs3)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@@H](CO)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-thiophen-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol?
The InChIKey is GYHMPMWVDIPISO-RUZDIDTESA-N. The full InChI is InChI=1S/C31H30N2O3S/c1-18-16-23-20(7-9-22(33-23)26-6-5-15-37-26)29(27(18)25(17-34)36-31(2,3)4)21-8-10-24-28-19(12-14-35-24)11-13-32-30(21)28/h5-11,13,15-16,25,34H,12,14,17H2,1-4H3/t25-/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-thiophen-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol?
(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-thiophen-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol has a molecular weight of 510.66 g/mol, XLogP of 7.27, 5 rotatable bonds, 1 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-thiophen-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol is sourced from PubChem (CID 66631064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).