(2S)-2-[2-(4-chloroanilino)-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

C33H30ClN3O4 — CID 68591027

IUPAC(2S)-2-[2-(4-chloroanilino)-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(Nc3ccc(Cl)cc3)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C33H30ClN3O4/c1-18-17-24-22(10-12-26(37-24)36-21-7-5-20(34)6-8-21)29(27(18)31(32(38)39)41-33(2,3)4)23-9-11-25-28-19(14-16-40-25)13-15-35-30(23)28/h5-13,15,17,31H,14,16H2,1-4H3,(H,36,37)(H,38,39)/t31-/m0/s1
InChIKeyCECOCQBCFIKJGE-HKBQPEDESA-N
MW568.07 g/mol
LogP8.03
Rot. Bonds6

About (2S)-2-[2-(4-chloroanilino)-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-chloroanilino)-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 68591027) has the molecular formula C33H30ClN3O4 and a molecular weight of 568.07 g/mol. Its IUPAC name is (2S)-2-[2-(4-chloroanilino)-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-chloroanilino)-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 CID68591027
Molecular FormulaC33H30ClN3O4
Molecular Weight568.07 g/mol
Exact Mass567.19
IUPAC Name(2S)-2-[2-(4-chloroanilino)-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(Nc3ccc(Cl)cc3)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C33H30ClN3O4/c1-18-17-24-22(10-12-26(37-24)36-21-7-5-20(34)6-8-21)29(27(18)31(32(38)39)41-33(2,3)4)23-9-11-25-28-19(14-16-40-25)13-15-35-30(23)28/h5-13,15,17,31H,14,16H2,1-4H3,(H,36,37)(H,38,39)/t31-/m0/s1
InChIKeyCECOCQBCFIKJGE-HKBQPEDESA-N
XLogP8.03
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.07
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[2-(4-chloroanilino)-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-chloroanilino)-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-chloroanilino)-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 68591027) is (2S)-2-[2-(4-chloroanilino)-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-chloroanilino)-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-chloroanilino)-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(Nc3ccc(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-chloroanilino)-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 CECOCQBCFIKJGE-HKBQPEDESA-N. The full InChI is InChI=1S/C33H30ClN3O4/c1-18-17-24-22(10-12-26(37-24)36-21-7-5-20(34)6-8-21)29(27(18)31(32(38)39)41-33(2,3)4)23-9-11-25-28-19(14-16-40-25)13-15-35-30(23)28/h5-13,15,17,31H,14,16H2,1-4H3,(H,36,37)(H,38,39)/t31-/m0/s1.
What are the key properties of (2S)-2-[2-(4-chloroanilino)-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-chloroanilino)-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 568.07 g/mol, XLogP of 8.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-chloroanilino)-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 68591027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).