(2S)-2-[8-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-7-(4,4-dimethylpiperidin-1-yl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C40H45N7O4 — CID 165412699

IUPAC(2S)-2-[8-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-7-(4,4-dimethylpiperidin-1-yl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(-c3ccc4c(c3)CCN(c3ncnc5c3oc3ccccc35)C4)c(N3CCC(C)(C)CC3)c([C@H](OC(C)(C)C)C(=O)O)c(C)n2n1
InChIInChI=1S/C40H45N7O4/c1-23-30(34(38(48)49)51-39(3,4)5)33(45-18-15-40(6,7)16-19-45)31(36-43-24(2)44-47(23)36)26-12-13-27-21-46(17-14-25(27)20-26)37-35-32(41-22-42-37)28-10-8-9-11-29(28)50-35/h8-13,20,22,34H,14-19,21H2,1-7H3,(H,48,49)/t34-/m0/s1
InChIKeyCBGIQIWKSNABCE-UMSFTDKQSA-N
MW687.85 g/mol
LogP7.83
Rot. Bonds6

About (2S)-2-[8-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-7-(4,4-dimethylpiperidin-1-yl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[8-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-7-(4,4-dimethylpiperidin-1-yl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 165412699) has the molecular formula C40H45N7O4 and a molecular weight of 687.85 g/mol. Its IUPAC name is (2S)-2-[8-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-7-(4,4-dimethylpiperidin-1-yl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[8-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-7-(4,4-dimethylpiperidin-1-yl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID165412699
Molecular FormulaC40H45N7O4
Molecular Weight687.85 g/mol
Exact Mass687.35
IUPAC Name(2S)-2-[8-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-7-(4,4-dimethylpiperidin-1-yl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(-c3ccc4c(c3)CCN(c3ncnc5c3oc3ccccc35)C4)c(N3CCC(C)(C)CC3)c([C@H](OC(C)(C)C)C(=O)O)c(C)n2n1
InChIInChI=1S/C40H45N7O4/c1-23-30(34(38(48)49)51-39(3,4)5)33(45-18-15-40(6,7)16-19-45)31(36-43-24(2)44-47(23)36)26-12-13-27-21-46(17-14-25(27)20-26)37-35-32(41-22-42-37)28-10-8-9-11-29(28)50-35/h8-13,20,22,34H,14-19,21H2,1-7H3,(H,48,49)/t34-/m0/s1
InChIKeyCBGIQIWKSNABCE-UMSFTDKQSA-N
XLogP7.83
TPSA122.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.85
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[8-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-7-(4,4-dimethylpiperidin-1-yl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-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-[8-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-7-(4,4-dimethylpiperidin-1-yl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[8-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-7-(4,4-dimethylpiperidin-1-yl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 165412699) is (2S)-2-[8-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-7-(4,4-dimethylpiperidin-1-yl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[8-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-7-(4,4-dimethylpiperidin-1-yl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[8-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-7-(4,4-dimethylpiperidin-1-yl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(-c3ccc4c(c3)CCN(c3ncnc5c3oc3ccccc35)C4)c(N3CCC(C)(C)CC3)c([C@H](OC(C)(C)C)C(=O)O)c(C)n2n1.
What is the InChIKey of (2S)-2-[8-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-7-(4,4-dimethylpiperidin-1-yl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is CBGIQIWKSNABCE-UMSFTDKQSA-N. The full InChI is InChI=1S/C40H45N7O4/c1-23-30(34(38(48)49)51-39(3,4)5)33(45-18-15-40(6,7)16-19-45)31(36-43-24(2)44-47(23)36)26-12-13-27-21-46(17-14-25(27)20-26)37-35-32(41-22-42-37)28-10-8-9-11-29(28)50-35/h8-13,20,22,34H,14-19,21H2,1-7H3,(H,48,49)/t34-/m0/s1.
What are the key properties of (2S)-2-[8-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-7-(4,4-dimethylpiperidin-1-yl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[8-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-7-(4,4-dimethylpiperidin-1-yl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 687.85 g/mol, XLogP of 7.83, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[8-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-7-(4,4-dimethylpiperidin-1-yl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 165412699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).