2-[7-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]acetic acid

C32H31Cl2N5O5 — CID 167374266

IUPAC2-[7-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]acetic acid
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cc5c(c(OC)n4)CCN(CC(=O)O)C5)c3Cl)c2Cl)cnc1CN1CC(O)C1
InChIInChI=1S/C32H31Cl2N5O5/c1-43-31-20-9-10-38(17-28(41)42)13-18(20)11-25(36-31)23-7-3-5-21(29(23)33)22-6-4-8-24(30(22)34)26-12-35-27(32(37-26)44-2)16-39-14-19(40)15-39/h3-8,11-12,19,40H,9-10,13-17H2,1-2H3,(H,41,42)
InChIKeyVKRWNBQEPMSLCU-UHFFFAOYSA-N
MW636.54 g/mol
LogP4.82
Rot. Bonds9

About 2-[7-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]acetic acid

2-[7-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]acetic acid (PubChem CID 167374266) has the molecular formula C32H31Cl2N5O5 and a molecular weight of 636.54 g/mol. Its IUPAC name is 2-[7-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]acetic acid
PubChem CID167374266
Molecular FormulaC32H31Cl2N5O5
Molecular Weight636.54 g/mol
Exact Mass635.17
IUPAC Name2-[7-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]acetic acid
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cc5c(c(OC)n4)CCN(CC(=O)O)C5)c3Cl)c2Cl)cnc1CN1CC(O)C1
InChIInChI=1S/C32H31Cl2N5O5/c1-43-31-20-9-10-38(17-28(41)42)13-18(20)11-25(36-31)23-7-3-5-21(29(23)33)22-6-4-8-24(30(22)34)26-12-35-27(32(37-26)44-2)16-39-14-19(40)15-39/h3-8,11-12,19,40H,9-10,13-17H2,1-2H3,(H,41,42)
InChIKeyVKRWNBQEPMSLCU-UHFFFAOYSA-N
XLogP4.82
TPSA121.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.54
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[7-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]acetic acid?
The IUPAC name of 2-[7-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]acetic acid (CID 167374266) is 2-[7-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]acetic acid.
What is the SMILES notation for 2-[7-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]acetic acid?
The canonical SMILES for 2-[7-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]acetic acid is COc1nc(-c2cccc(-c3cccc(-c4cc5c(c(OC)n4)CCN(CC(=O)O)C5)c3Cl)c2Cl)cnc1CN1CC(O)C1.
What is the InChIKey of 2-[7-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]acetic acid?
The InChIKey is VKRWNBQEPMSLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl2N5O5/c1-43-31-20-9-10-38(17-28(41)42)13-18(20)11-25(36-31)23-7-3-5-21(29(23)33)22-6-4-8-24(30(22)34)26-12-35-27(32(37-26)44-2)16-39-14-19(40)15-39/h3-8,11-12,19,40H,9-10,13-17H2,1-2H3,(H,41,42).
What are the key properties of 2-[7-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]acetic acid?
2-[7-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]acetic acid has a molecular weight of 636.54 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]acetic acid is sourced from PubChem (CID 167374266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).