(2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-amine;methane

C30H32N4O — CID 157370118

IUPAC(2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-amine;methane
SMILESC.Cc1c2cc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3ccccc3)ccc2nn1C
InChIInChI=1S/C29H28N4O.CH4/c1-20-26-16-23(13-14-28(26)32-33(20)2)27-17-25(18-31-29(27)22-11-7-4-8-12-22)34-19-24(30)15-21-9-5-3-6-10-21;/h3-14,16-18,24H,15,19,30H2,1-2H3;1H4/t24-;/m0./s1
InChIKeyBJQVUYBJTGTCMM-JIDHJSLPSA-N
MW464.61 g/mol
LogP6.20
Rot. Bonds7

About (2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-amine;methane

(2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-amine;methane (PubChem CID 157370118) has the molecular formula C30H32N4O and a molecular weight of 464.61 g/mol. Its IUPAC name is (2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-amine;methane.

Molecular Properties

Compound Name(2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-amine;methane
PubChem CID157370118
Molecular FormulaC30H32N4O
Molecular Weight464.61 g/mol
Exact Mass464.26
IUPAC Name(2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-amine;methane
SMILESC.Cc1c2cc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3ccccc3)ccc2nn1C
InChIInChI=1S/C29H28N4O.CH4/c1-20-26-16-23(13-14-28(26)32-33(20)2)27-17-25(18-31-29(27)22-11-7-4-8-12-22)34-19-24(30)15-21-9-5-3-6-10-21;/h3-14,16-18,24H,15,19,30H2,1-2H3;1H4/t24-;/m0./s1
InChIKeyBJQVUYBJTGTCMM-JIDHJSLPSA-N
XLogP6.20
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-amine;methane?
The IUPAC name of (2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-amine;methane (CID 157370118) is (2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-amine;methane.
What is the SMILES notation for (2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-amine;methane?
The canonical SMILES for (2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-amine;methane is C.Cc1c2cc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3ccccc3)ccc2nn1C.
What is the InChIKey of (2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-amine;methane?
The InChIKey is BJQVUYBJTGTCMM-JIDHJSLPSA-N. The full InChI is InChI=1S/C29H28N4O.CH4/c1-20-26-16-23(13-14-28(26)32-33(20)2)27-17-25(18-31-29(27)22-11-7-4-8-12-22)34-19-24(30)15-21-9-5-3-6-10-21;/h3-14,16-18,24H,15,19,30H2,1-2H3;1H4/t24-;/m0./s1.
What are the key properties of (2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-amine;methane?
(2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-amine;methane has a molecular weight of 464.61 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-amine;methane is sourced from PubChem (CID 157370118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).