(2S)-2-[2-(4-chlorophenyl)-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

C33H29ClN2O4 — CID 66631503

IUPAC(2S)-2-[2-(4-chlorophenyl)-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
SMILESCc1cc2nc(-c3ccc(Cl)cc3)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C33H29ClN2O4/c1-18-17-25-22(9-11-24(36-25)19-5-7-21(34)8-6-19)29(27(18)31(32(37)38)40-33(2,3)4)23-10-12-26-28-20(14-16-39-26)13-15-35-30(23)28/h5-13,15,17,31H,14,16H2,1-4H3,(H,37,38)/t31-/m0/s1
InChIKeyJWBXNFKETCMMLU-HKBQPEDESA-N
MW553.06 g/mol
LogP7.95
Rot. Bonds5

About (2S)-2-[2-(4-chlorophenyl)-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

(2S)-2-[2-(4-chlorophenyl)-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 (PubChem CID 66631503) has the molecular formula C33H29ClN2O4 and a molecular weight of 553.06 g/mol. Its IUPAC name is (2S)-2-[2-(4-chlorophenyl)-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.

Molecular Properties

Compound Name(2S)-2-[2-(4-chlorophenyl)-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
PubChem CID66631503
Molecular FormulaC33H29ClN2O4
Molecular Weight553.06 g/mol
Exact Mass552.18
IUPAC Name(2S)-2-[2-(4-chlorophenyl)-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
SMILESCc1cc2nc(-c3ccc(Cl)cc3)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C33H29ClN2O4/c1-18-17-25-22(9-11-24(36-25)19-5-7-21(34)8-6-19)29(27(18)31(32(37)38)40-33(2,3)4)23-10-12-26-28-20(14-16-39-26)13-15-35-30(23)28/h5-13,15,17,31H,14,16H2,1-4H3,(H,37,38)/t31-/m0/s1
InChIKeyJWBXNFKETCMMLU-HKBQPEDESA-N
XLogP7.95
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.06
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[2-(4-chlorophenyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-chlorophenyl)-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?
The IUPAC name of (2S)-2-[2-(4-chlorophenyl)-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 66631503) is (2S)-2-[2-(4-chlorophenyl)-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.
What is the SMILES notation for (2S)-2-[2-(4-chlorophenyl)-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?
The canonical SMILES for (2S)-2-[2-(4-chlorophenyl)-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 is Cc1cc2nc(-c3ccc(Cl)cc3)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[2-(4-chlorophenyl)-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?
The InChIKey is JWBXNFKETCMMLU-HKBQPEDESA-N. The full InChI is InChI=1S/C33H29ClN2O4/c1-18-17-25-22(9-11-24(36-25)19-5-7-21(34)8-6-19)29(27(18)31(32(37)38)40-33(2,3)4)23-10-12-26-28-20(14-16-39-26)13-15-35-30(23)28/h5-13,15,17,31H,14,16H2,1-4H3,(H,37,38)/t31-/m0/s1.
What are the key properties of (2S)-2-[2-(4-chlorophenyl)-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?
(2S)-2-[2-(4-chlorophenyl)-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 has a molecular weight of 553.06 g/mol, XLogP of 7.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-chlorophenyl)-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 is sourced from PubChem (CID 66631503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).