ethyl (2S)-2-[2-(hydroxymethyl)-7-methyl-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-methylpropan-2-yl)oxy]acetate

C30H32N2O5 — CID 68586677

IUPACethyl (2S)-2-[2-(hydroxymethyl)-7-methyl-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-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(CO)ccc2c1-c1ccc2c3c(ccnc13)CCO2
InChIInChI=1S/C30H32N2O5/c1-6-35-29(34)28(37-30(3,4)5)24-17(2)15-22-20(8-7-19(16-33)32-22)26(24)21-9-10-23-25-18(12-14-36-23)11-13-31-27(21)25/h7-11,13,15,28,33H,6,12,14,16H2,1-5H3/t28-/m0/s1
InChIKeyVLEPEWXQZMSNSA-NDEPHWFRSA-N
MW500.60 g/mol
LogP5.60
Rot. Bonds6

About ethyl (2S)-2-[2-(hydroxymethyl)-7-methyl-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-methylpropan-2-yl)oxy]acetate

ethyl (2S)-2-[2-(hydroxymethyl)-7-methyl-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-methylpropan-2-yl)oxy]acetate (PubChem CID 68586677) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is ethyl (2S)-2-[2-(hydroxymethyl)-7-methyl-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-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[2-(hydroxymethyl)-7-methyl-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-methylpropan-2-yl)oxy]acetate
PubChem CID68586677
Molecular FormulaC30H32N2O5
Molecular Weight500.60 g/mol
Exact Mass500.23
IUPAC Nameethyl (2S)-2-[2-(hydroxymethyl)-7-methyl-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-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(CO)ccc2c1-c1ccc2c3c(ccnc13)CCO2
InChIInChI=1S/C30H32N2O5/c1-6-35-29(34)28(37-30(3,4)5)24-17(2)15-22-20(8-7-19(16-33)32-22)26(24)21-9-10-23-25-18(12-14-36-23)11-13-31-27(21)25/h7-11,13,15,28,33H,6,12,14,16H2,1-5H3/t28-/m0/s1
InChIKeyVLEPEWXQZMSNSA-NDEPHWFRSA-N
XLogP5.60
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (2S)-2-[2-(hydroxymethyl)-7-methyl-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-methylpropan-2-yl)oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2-(hydroxymethyl)-7-methyl-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-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl (2S)-2-[2-(hydroxymethyl)-7-methyl-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-methylpropan-2-yl)oxy]acetate (CID 68586677) is ethyl (2S)-2-[2-(hydroxymethyl)-7-methyl-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-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl (2S)-2-[2-(hydroxymethyl)-7-methyl-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-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl (2S)-2-[2-(hydroxymethyl)-7-methyl-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-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(CO)ccc2c1-c1ccc2c3c(ccnc13)CCO2.
What is the InChIKey of ethyl (2S)-2-[2-(hydroxymethyl)-7-methyl-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-methylpropan-2-yl)oxy]acetate?
The InChIKey is VLEPEWXQZMSNSA-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-6-35-29(34)28(37-30(3,4)5)24-17(2)15-22-20(8-7-19(16-33)32-22)26(24)21-9-10-23-25-18(12-14-36-23)11-13-31-27(21)25/h7-11,13,15,28,33H,6,12,14,16H2,1-5H3/t28-/m0/s1.
What are the key properties of ethyl (2S)-2-[2-(hydroxymethyl)-7-methyl-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-methylpropan-2-yl)oxy]acetate?
ethyl (2S)-2-[2-(hydroxymethyl)-7-methyl-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-methylpropan-2-yl)oxy]acetate has a molecular weight of 500.60 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[2-(hydroxymethyl)-7-methyl-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-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 68586677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).