(2S)-2-[7-methyl-2-(methylamino)-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

C28H29N3O4 — CID 71626672

IUPAC(2S)-2-[7-methyl-2-(methylamino)-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
SMILESCNc1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c([C@H](OC(C)(C)C)C(=O)O)c(C)cc2n1
InChIInChI=1S/C28H29N3O4/c1-15-14-19-17(7-9-21(29-5)31-19)24(22(15)26(27(32)33)35-28(2,3)4)18-6-8-20-23-16(11-13-34-20)10-12-30-25(18)23/h6-10,12,14,26H,11,13H2,1-5H3,(H,29,31)(H,32,33)/t26-/m0/s1
InChIKeyAHWAYJNYZGOSNX-SANMLTNESA-N
MW471.56 g/mol
LogP5.68
Rot. Bonds5

About (2S)-2-[7-methyl-2-(methylamino)-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

(2S)-2-[7-methyl-2-(methylamino)-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 (PubChem CID 71626672) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is (2S)-2-[7-methyl-2-(methylamino)-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.

Molecular Properties

Compound Name(2S)-2-[7-methyl-2-(methylamino)-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
PubChem CID71626672
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name(2S)-2-[7-methyl-2-(methylamino)-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
SMILESCNc1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c([C@H](OC(C)(C)C)C(=O)O)c(C)cc2n1
InChIInChI=1S/C28H29N3O4/c1-15-14-19-17(7-9-21(29-5)31-19)24(22(15)26(27(32)33)35-28(2,3)4)18-6-8-20-23-16(11-13-34-20)10-12-30-25(18)23/h6-10,12,14,26H,11,13H2,1-5H3,(H,29,31)(H,32,33)/t26-/m0/s1
InChIKeyAHWAYJNYZGOSNX-SANMLTNESA-N
XLogP5.68
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[7-methyl-2-(methylamino)-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-(trifluoromethoxy)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 68591873
(2R)-2-[2-(acetyloxymethyl)-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
CID 66631618
(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-(1H-pyrazol-5-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 66633535
2-[7-methyl-2-(3-methylimidazol-4-yl)-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
CID 77156240
2-[7-fluoro-3,6-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 77404977
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
(2S)-2-[6-chloro-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 67126117
(2S)-2-[5,7-difluoro-3,6-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 67126287
(1S)-1-[2-amino-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]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-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)acetic acid;methane;(1S)-1-[7-methyl-2-(methylamino)-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]acetamide;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]benzamide
CID 160756139
(2S)-2-[6-(2-aminopyrimidin-5-yl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71620768
(2S)-2-[2-(difluoromethyl)-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 70674019
2-[3,5-dimethyl-6-(1-methyliminobut-2-en-2-yl)-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 123933395

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-methyl-2-(methylamino)-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?
The IUPAC name of (2S)-2-[7-methyl-2-(methylamino)-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 (CID 71626672) is (2S)-2-[7-methyl-2-(methylamino)-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.
What is the SMILES notation for (2S)-2-[7-methyl-2-(methylamino)-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?
The canonical SMILES for (2S)-2-[7-methyl-2-(methylamino)-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 is CNc1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c([C@H](OC(C)(C)C)C(=O)O)c(C)cc2n1.
What is the InChIKey of (2S)-2-[7-methyl-2-(methylamino)-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?
The InChIKey is AHWAYJNYZGOSNX-SANMLTNESA-N. The full InChI is InChI=1S/C28H29N3O4/c1-15-14-19-17(7-9-21(29-5)31-19)24(22(15)26(27(32)33)35-28(2,3)4)18-6-8-20-23-16(11-13-34-20)10-12-30-25(18)23/h6-10,12,14,26H,11,13H2,1-5H3,(H,29,31)(H,32,33)/t26-/m0/s1.
What are the key properties of (2S)-2-[7-methyl-2-(methylamino)-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?
(2S)-2-[7-methyl-2-(methylamino)-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 has a molecular weight of 471.56 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[7-methyl-2-(methylamino)-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 is sourced from PubChem (CID 71626672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).