(2S)-2-[6-[2-(1H-indol-3-yl)ethyl]-2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H37N3O3 — CID 71712167

IUPAC(2S)-2-[6-[2-(1H-indol-3-yl)ethyl]-2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c3c(nc(C)c2[C@H](OC(C)(C)C)C(=O)O)CCN(CCc2c[nH]c4ccccc24)C3)cc1
InChIInChI=1S/C32H37N3O3/c1-20-10-12-22(13-11-20)29-25-19-35(16-14-23-18-33-26-9-7-6-8-24(23)26)17-15-27(25)34-21(2)28(29)30(31(36)37)38-32(3,4)5/h6-13,18,30,33H,14-17,19H2,1-5H3,(H,36,37)/t30-/m0/s1
InChIKeyHPMHEKVYXYWUQI-PMERELPUSA-N
MW511.67 g/mol
LogP6.39
Rot. Bonds7

About (2S)-2-[6-[2-(1H-indol-3-yl)ethyl]-2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[6-[2-(1H-indol-3-yl)ethyl]-2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71712167) has the molecular formula C32H37N3O3 and a molecular weight of 511.67 g/mol. Its IUPAC name is (2S)-2-[6-[2-(1H-indol-3-yl)ethyl]-2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[6-[2-(1H-indol-3-yl)ethyl]-2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71712167
Molecular FormulaC32H37N3O3
Molecular Weight511.67 g/mol
Exact Mass511.28
IUPAC Name(2S)-2-[6-[2-(1H-indol-3-yl)ethyl]-2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c3c(nc(C)c2[C@H](OC(C)(C)C)C(=O)O)CCN(CCc2c[nH]c4ccccc24)C3)cc1
InChIInChI=1S/C32H37N3O3/c1-20-10-12-22(13-11-20)29-25-19-35(16-14-23-18-33-26-9-7-6-8-24(23)26)17-15-27(25)34-21(2)28(29)30(31(36)37)38-32(3,4)5/h6-13,18,30,33H,14-17,19H2,1-5H3,(H,36,37)/t30-/m0/s1
InChIKeyHPMHEKVYXYWUQI-PMERELPUSA-N
XLogP6.39
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[6-[2-(1H-indol-3-yl)ethyl]-2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-3-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-[6-[2-(1H-indol-3-yl)ethyl]-2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[6-[2-(1H-indol-3-yl)ethyl]-2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71712167) is (2S)-2-[6-[2-(1H-indol-3-yl)ethyl]-2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[6-[2-(1H-indol-3-yl)ethyl]-2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[6-[2-(1H-indol-3-yl)ethyl]-2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c3c(nc(C)c2[C@H](OC(C)(C)C)C(=O)O)CCN(CCc2c[nH]c4ccccc24)C3)cc1.
What is the InChIKey of (2S)-2-[6-[2-(1H-indol-3-yl)ethyl]-2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is HPMHEKVYXYWUQI-PMERELPUSA-N. The full InChI is InChI=1S/C32H37N3O3/c1-20-10-12-22(13-11-20)29-25-19-35(16-14-23-18-33-26-9-7-6-8-24(23)26)17-15-27(25)34-21(2)28(29)30(31(36)37)38-32(3,4)5/h6-13,18,30,33H,14-17,19H2,1-5H3,(H,36,37)/t30-/m0/s1.
What are the key properties of (2S)-2-[6-[2-(1H-indol-3-yl)ethyl]-2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[6-[2-(1H-indol-3-yl)ethyl]-2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 511.67 g/mol, XLogP of 6.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-[2-(1H-indol-3-yl)ethyl]-2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71712167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).