4-[[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]ethenyl]-2-pyridinyl]methyl]morpholine

C31H33Cl2N5O3 — CID 134593657

IUPAC4-[[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]ethenyl]-2-pyridinyl]methyl]morpholine
SMILESC[C@@H](Oc1ccc2c(c1)c(/C=C/c1ccc(CN3CCOCC3)nc1)nn2C1CCCCO1)c1c(Cl)cncc1Cl
InChIInChI=1S/C31H33Cl2N5O3/c1-21(31-26(32)18-34-19-27(31)33)41-24-8-10-29-25(16-24)28(36-38(29)30-4-2-3-13-40-30)9-6-22-5-7-23(35-17-22)20-37-11-14-39-15-12-37/h5-10,16-19,21,30H,2-4,11-15,20H2,1H3/b9-6+/t21-,30?/m1/s1
InChIKeyCAKYTWTVOAPBRH-MDVCIYRGSA-N
MW594.54 g/mol
LogP6.97
Rot. Bonds8

About 4-[[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]ethenyl]-2-pyridinyl]methyl]morpholine

4-[[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]ethenyl]-2-pyridinyl]methyl]morpholine (PubChem CID 134593657) has the molecular formula C31H33Cl2N5O3 and a molecular weight of 594.54 g/mol. Its IUPAC name is 4-[[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]ethenyl]-2-pyridinyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]ethenyl]-2-pyridinyl]methyl]morpholine
PubChem CID134593657
Molecular FormulaC31H33Cl2N5O3
Molecular Weight594.54 g/mol
Exact Mass593.20
IUPAC Name4-[[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]ethenyl]-2-pyridinyl]methyl]morpholine
SMILESC[C@@H](Oc1ccc2c(c1)c(/C=C/c1ccc(CN3CCOCC3)nc1)nn2C1CCCCO1)c1c(Cl)cncc1Cl
InChIInChI=1S/C31H33Cl2N5O3/c1-21(31-26(32)18-34-19-27(31)33)41-24-8-10-29-25(16-24)28(36-38(29)30-4-2-3-13-40-30)9-6-22-5-7-23(35-17-22)20-37-11-14-39-15-12-37/h5-10,16-19,21,30H,2-4,11-15,20H2,1H3/b9-6+/t21-,30?/m1/s1
InChIKeyCAKYTWTVOAPBRH-MDVCIYRGSA-N
XLogP6.97
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.54
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]ethenyl]-2-pyridinyl]methyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]ethenyl]-2-pyridinyl]methyl]morpholine?
The IUPAC name of 4-[[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]ethenyl]-2-pyridinyl]methyl]morpholine (CID 134593657) is 4-[[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]ethenyl]-2-pyridinyl]methyl]morpholine.
What is the SMILES notation for 4-[[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]ethenyl]-2-pyridinyl]methyl]morpholine?
The canonical SMILES for 4-[[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]ethenyl]-2-pyridinyl]methyl]morpholine is C[C@@H](Oc1ccc2c(c1)c(/C=C/c1ccc(CN3CCOCC3)nc1)nn2C1CCCCO1)c1c(Cl)cncc1Cl.
What is the InChIKey of 4-[[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]ethenyl]-2-pyridinyl]methyl]morpholine?
The InChIKey is CAKYTWTVOAPBRH-MDVCIYRGSA-N. The full InChI is InChI=1S/C31H33Cl2N5O3/c1-21(31-26(32)18-34-19-27(31)33)41-24-8-10-29-25(16-24)28(36-38(29)30-4-2-3-13-40-30)9-6-22-5-7-23(35-17-22)20-37-11-14-39-15-12-37/h5-10,16-19,21,30H,2-4,11-15,20H2,1H3/b9-6+/t21-,30?/m1/s1.
What are the key properties of 4-[[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]ethenyl]-2-pyridinyl]methyl]morpholine?
4-[[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]ethenyl]-2-pyridinyl]methyl]morpholine has a molecular weight of 594.54 g/mol, XLogP of 6.97, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]ethenyl]-2-pyridinyl]methyl]morpholine is sourced from PubChem (CID 134593657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).