2-[5-(cyclopropylmethyl)-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H37NO3 — CID 144931652

IUPAC2-[5-(cyclopropylmethyl)-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2C(OC(C)(C)C)C(=O)O)N(CC2CC2)Cc2ccccc2-3)cc1
InChIInChI=1S/C32H37NO3/c1-19-11-15-23(16-12-19)26-20(2)27-25-10-8-7-9-24(25)18-33(17-22-13-14-22)29(27)21(3)28(26)30(31(34)35)36-32(4,5)6/h7-12,15-16,22,30H,13-14,17-18H2,1-6H3,(H,34,35)
InChIKeySZYWHLDJNKKWQB-UHFFFAOYSA-N
MW483.65 g/mol
LogP7.62
Rot. Bonds6

About 2-[5-(cyclopropylmethyl)-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-(cyclopropylmethyl)-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 144931652) has the molecular formula C32H37NO3 and a molecular weight of 483.65 g/mol. Its IUPAC name is 2-[5-(cyclopropylmethyl)-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[5-(cyclopropylmethyl)-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID144931652
Molecular FormulaC32H37NO3
Molecular Weight483.65 g/mol
Exact Mass483.28
IUPAC Name2-[5-(cyclopropylmethyl)-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2C(OC(C)(C)C)C(=O)O)N(CC2CC2)Cc2ccccc2-3)cc1
InChIInChI=1S/C32H37NO3/c1-19-11-15-23(16-12-19)26-20(2)27-25-10-8-7-9-24(25)18-33(17-22-13-14-22)29(27)21(3)28(26)30(31(34)35)36-32(4,5)6/h7-12,15-16,22,30H,13-14,17-18H2,1-6H3,(H,34,35)
InChIKeySZYWHLDJNKKWQB-UHFFFAOYSA-N
XLogP7.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.65
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[5-cyclopropylsulfonyl-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118583935
methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetate
CID 118563083
(2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5,5-dioxo-6H-benzo[c]thiochromen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118563225
(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(6S)-1,4,6-trimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid
CID 118563230
(2S)-2-[7-fluoro-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118583942
(2S)-2-[6,9-dimethyl-3-[(4-methylcyclohexyl)methyl]-7-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118563111
(2S)-2-[5,8-dimethyl-7-(4-methylphenyl)-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 129187825
(2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118583926
(2S)-2-[8-cyano-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118563216
(2S)-2-[2-(2-cyclohexylacetyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118648399
methyl (2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5,5-dioxo-6H-benzo[c]thiochromen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118563220
2-[2-cyclopentyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135379287

Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclopropylmethyl)-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[5-(cyclopropylmethyl)-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 144931652) is 2-[5-(cyclopropylmethyl)-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[5-(cyclopropylmethyl)-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[5-(cyclopropylmethyl)-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2C(OC(C)(C)C)C(=O)O)N(CC2CC2)Cc2ccccc2-3)cc1.
What is the InChIKey of 2-[5-(cyclopropylmethyl)-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is SZYWHLDJNKKWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO3/c1-19-11-15-23(16-12-19)26-20(2)27-25-10-8-7-9-24(25)18-33(17-22-13-14-22)29(27)21(3)28(26)30(31(34)35)36-32(4,5)6/h7-12,15-16,22,30H,13-14,17-18H2,1-6H3,(H,34,35).
What are the key properties of 2-[5-(cyclopropylmethyl)-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[5-(cyclopropylmethyl)-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 483.65 g/mol, XLogP of 7.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(cyclopropylmethyl)-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 144931652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).