3-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]ethenyl]indazol-1-yl]propan-1-amine

C35H35Cl2N5O — CID 134593867

IUPAC3-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]ethenyl]indazol-1-yl]propan-1-amine
SMILESCC(Oc1ccc2c(c1)c(/C=C/c1ccc(CN3CCc4ccccc4C3)cc1)nn2CCCN)c1c(Cl)cncc1Cl
InChIInChI=1S/C35H35Cl2N5O/c1-24(35-31(36)20-39-21-32(35)37)43-29-12-14-34-30(19-29)33(40-42(34)17-4-16-38)13-11-25-7-9-26(10-8-25)22-41-18-15-27-5-2-3-6-28(27)23-41/h2-3,5-14,19-21,24H,4,15-18,22-23,38H2,1H3/b13-11+
InChIKeyKXYMJIPCOVFNHB-ACCUITESSA-N
MW612.61 g/mol
LogP7.96
Rot. Bonds10

About 3-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]ethenyl]indazol-1-yl]propan-1-amine

3-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]ethenyl]indazol-1-yl]propan-1-amine (PubChem CID 134593867) has the molecular formula C35H35Cl2N5O and a molecular weight of 612.61 g/mol. Its IUPAC name is 3-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]ethenyl]indazol-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]ethenyl]indazol-1-yl]propan-1-amine
PubChem CID134593867
Molecular FormulaC35H35Cl2N5O
Molecular Weight612.61 g/mol
Exact Mass611.22
IUPAC Name3-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]ethenyl]indazol-1-yl]propan-1-amine
SMILESCC(Oc1ccc2c(c1)c(/C=C/c1ccc(CN3CCc4ccccc4C3)cc1)nn2CCCN)c1c(Cl)cncc1Cl
InChIInChI=1S/C35H35Cl2N5O/c1-24(35-31(36)20-39-21-32(35)37)43-29-12-14-34-30(19-29)33(40-42(34)17-4-16-38)13-11-25-7-9-26(10-8-25)22-41-18-15-27-5-2-3-6-28(27)23-41/h2-3,5-14,19-21,24H,4,15-18,22-23,38H2,1H3/b13-11+
InChIKeyKXYMJIPCOVFNHB-ACCUITESSA-N
XLogP7.96
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.61
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]ethenyl]indazol-1-yl]propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]ethenyl]indazol-1-yl]propan-1-amine?
The IUPAC name of 3-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]ethenyl]indazol-1-yl]propan-1-amine (CID 134593867) is 3-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]ethenyl]indazol-1-yl]propan-1-amine.
What is the SMILES notation for 3-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]ethenyl]indazol-1-yl]propan-1-amine?
The canonical SMILES for 3-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]ethenyl]indazol-1-yl]propan-1-amine is CC(Oc1ccc2c(c1)c(/C=C/c1ccc(CN3CCc4ccccc4C3)cc1)nn2CCCN)c1c(Cl)cncc1Cl.
What is the InChIKey of 3-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]ethenyl]indazol-1-yl]propan-1-amine?
The InChIKey is KXYMJIPCOVFNHB-ACCUITESSA-N. The full InChI is InChI=1S/C35H35Cl2N5O/c1-24(35-31(36)20-39-21-32(35)37)43-29-12-14-34-30(19-29)33(40-42(34)17-4-16-38)13-11-25-7-9-26(10-8-25)22-41-18-15-27-5-2-3-6-28(27)23-41/h2-3,5-14,19-21,24H,4,15-18,22-23,38H2,1H3/b13-11+.
What are the key properties of 3-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]ethenyl]indazol-1-yl]propan-1-amine?
3-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]ethenyl]indazol-1-yl]propan-1-amine has a molecular weight of 612.61 g/mol, XLogP of 7.96, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]ethenyl]indazol-1-yl]propan-1-amine is sourced from PubChem (CID 134593867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).