(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C30H31ClN2O3 — CID 56644638

IUPAC(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(CN(C)c3ccccc3)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C30H31ClN2O3/c1-19-17-25-24(16-15-22(32-25)18-33(5)23-9-7-6-8-10-23)27(20-11-13-21(31)14-12-20)26(19)28(29(34)35)36-30(2,3)4/h6-17,28H,18H2,1-5H3,(H,34,35)/t28-/m0/s1
InChIKeyFVBGAMSROSAWDL-NDEPHWFRSA-N
MW503.04 g/mol
LogP7.44
Rot. Bonds7

About (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 56644638) has the molecular formula C30H31ClN2O3 and a molecular weight of 503.04 g/mol. Its IUPAC name is (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID56644638
Molecular FormulaC30H31ClN2O3
Molecular Weight503.04 g/mol
Exact Mass502.20
IUPAC Name(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(CN(C)c3ccccc3)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C30H31ClN2O3/c1-19-17-25-24(16-15-22(32-25)18-33(5)23-9-7-6-8-10-23)27(20-11-13-21(31)14-12-20)26(19)28(29(34)35)36-30(2,3)4/h6-17,28H,18H2,1-5H3,(H,34,35)/t28-/m0/s1
InChIKeyFVBGAMSROSAWDL-NDEPHWFRSA-N
XLogP7.44
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.04
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 56644638) is (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(CN(C)c3ccccc3)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is FVBGAMSROSAWDL-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H31ClN2O3/c1-19-17-25-24(16-15-22(32-25)18-33(5)23-9-7-6-8-10-23)27(20-11-13-21(31)14-12-20)26(19)28(29(34)35)36-30(2,3)4/h6-17,28H,18H2,1-5H3,(H,34,35)/t28-/m0/s1.
What are the key properties of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 503.04 g/mol, XLogP of 7.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 56644638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).