(2S)-2-[2-[(dimethylamino)methyl]-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]acetic acid;ethyl (2S)-2-[2-[(dimethylamino)methyl]-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;methane

C94H110N8O13 — CID 158524806

About (2S)-2-[2-[(dimethylamino)methyl]-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]acetic acid;ethyl (2S)-2-[2-[(dimethylamino)methyl]-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;methane

(2S)-2-[2-[(dimethylamino)methyl]-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]acetic acid;ethyl (2S)-2-[2-[(dimethylamino)methyl]-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;methane (PubChem CID 158524806) has the molecular formula C94H110N8O13 and a molecular weight of 1559.96 g/mol. Its IUPAC name is (2S)-2-[2-[(dimethylamino)methyl]-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]acetic acid;ethyl (2S)-2-[2-[(dimethylamino)methyl]-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;methane.

Molecular Properties

• Compound Name: (2S)-2-[2-[(dimethylamino)methyl]-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]acetic acid;ethyl (2S)-2-[2-[(dimethylamino)methyl]-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;methane
• PubChem CID: 158524806
• Molecular Formula: C94H110N8O13
• Molecular Weight: 1559.96 g/mol
• Exact Mass: 1558.82
• IUPAC Name: (2S)-2-[2-[(dimethylamino)methyl]-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]acetic acid;ethyl (2S)-2-[2-[(dimethylamino)methyl]-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;methane
• SMILES: C.C.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(CN(C)C)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(CO)ccc2c1-c1ccc2c3c(ccnc13)CCO2.Cc1cc2nc(CN(C)C)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C32H37N3O4.C30H33N3O4.C30H32N2O5.2CH4/c1-8-37-31(36)30(39-32(3,4)5)26-19(2)17-24-22(10-9-21(34-24)18-35(6)7)28(26)23-11-12-25-27-20(14-16-38-25)13-15-33-29(23)27;1-17-15-22-20(8-7-19(32-22)16-33(5)6)26(24(17)28(29(34)35)37-30(2,3)4)21-9-10-23-25-18(12-14-36-23)11-13-31-27(21)25;1-6-35-29(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;;/h9-13,15,17,30H,8,14,16,18H2,1-7H3;7-11,13,15,28H,12,14,16H2,1-6H3,(H,34,35);7-11,13,15,28,33H,6,12,14,16H2,1-5H3;2*1H4/t30-;2*28-;;/m000../s1
• InChIKey: HMQWMMMLTDXSBS-OSRJNBNXSA-N
• XLogP: 18.75
• TPSA: 249.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1559.96
LogP ≤ 5	18.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(dimethylamino)methyl]-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]acetic acid;ethyl (2S)-2-[2-[(dimethylamino)methyl]-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;methane?

The IUPAC name of (2S)-2-[2-[(dimethylamino)methyl]-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]acetic acid;ethyl (2S)-2-[2-[(dimethylamino)methyl]-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;methane (CID 158524806) is (2S)-2-[2-[(dimethylamino)methyl]-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]acetic acid;ethyl (2S)-2-[2-[(dimethylamino)methyl]-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;methane.

What is the SMILES notation for (2S)-2-[2-[(dimethylamino)methyl]-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]acetic acid;ethyl (2S)-2-[2-[(dimethylamino)methyl]-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;methane?

The canonical SMILES for (2S)-2-[2-[(dimethylamino)methyl]-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]acetic acid;ethyl (2S)-2-[2-[(dimethylamino)methyl]-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;methane is C.C.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(CN(C)C)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(CO)ccc2c1-c1ccc2c3c(ccnc13)CCO2.Cc1cc2nc(CN(C)C)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[2-[(dimethylamino)methyl]-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]acetic acid;ethyl (2S)-2-[2-[(dimethylamino)methyl]-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;methane?

The InChIKey is HMQWMMMLTDXSBS-OSRJNBNXSA-N. The full InChI is InChI=1S/C32H37N3O4.C30H33N3O4.C30H32N2O5.2CH4/c1-8-37-31(36)30(39-32(3,4)5)26-19(2)17-24-22(10-9-21(34-24)18-35(6)7)28(26)23-11-12-25-27-20(14-16-38-25)13-15-33-29(23)27;1-17-15-22-20(8-7-19(32-22)16-33(5)6)26(24(17)28(29(34)35)37-30(2,3)4)21-9-10-23-25-18(12-14-36-23)11-13-31-27(21)25;1-6-35-29(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;;/h9-13,15,17,30H,8,14,16,18H2,1-7H3;7-11,13,15,28H,12,14,16H2,1-6H3,(H,34,35);7-11,13,15,28,33H,6,12,14,16H2,1-5H3;2*1H4/t30-;2*28-;;/m000../s1.

What are the key properties of (2S)-2-[2-[(dimethylamino)methyl]-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]acetic acid;ethyl (2S)-2-[2-[(dimethylamino)methyl]-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;methane?

(2S)-2-[2-[(dimethylamino)methyl]-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]acetic acid;ethyl (2S)-2-[2-[(dimethylamino)methyl]-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;methane has a molecular weight of 1559.96 g/mol, XLogP of 18.75, 19 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[(dimethylamino)methyl]-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]acetic acid;ethyl (2S)-2-[2-[(dimethylamino)methyl]-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;methane is sourced from PubChem (CID 158524806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).