amino N-[1-(3,5-dimethyl-4-prop-2-enylphenyl)ethenyl]-6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazole-3-carboximidate

C29H35N5O — CID 89045784

IUPACamino N-[1-(3,5-dimethyl-4-prop-2-enylphenyl)ethenyl]-6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazole-3-carboximidate
SMILESC=CCc1c(C)cc(C(=C)/N=C(\ON)c2nn(Cc3cccnc3)c3c2CCC(C)(C)C3)cc1C
InChIInChI=1S/C29H35N5O/c1-7-9-24-19(2)14-23(15-20(24)3)21(4)32-28(35-30)27-25-11-12-29(5,6)16-26(25)34(33-27)18-22-10-8-13-31-17-22/h7-8,10,13-15,17H,1,4,9,11-12,16,18,30H2,2-3,5-6H3/b32-28-
InChIKeyJCUBUVIUQRXHNG-BLCKFSMSSA-N
MW469.63 g/mol
LogP5.49
Rot. Bonds7

About amino N-[1-(3,5-dimethyl-4-prop-2-enylphenyl)ethenyl]-6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazole-3-carboximidate

amino N-[1-(3,5-dimethyl-4-prop-2-enylphenyl)ethenyl]-6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazole-3-carboximidate (PubChem CID 89045784) has the molecular formula C29H35N5O and a molecular weight of 469.63 g/mol. Its IUPAC name is amino N-[1-(3,5-dimethyl-4-prop-2-enylphenyl)ethenyl]-6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazole-3-carboximidate.

Molecular Properties

Compound Nameamino N-[1-(3,5-dimethyl-4-prop-2-enylphenyl)ethenyl]-6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazole-3-carboximidate
PubChem CID89045784
Molecular FormulaC29H35N5O
Molecular Weight469.63 g/mol
Exact Mass469.28
IUPAC Nameamino N-[1-(3,5-dimethyl-4-prop-2-enylphenyl)ethenyl]-6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazole-3-carboximidate
SMILESC=CCc1c(C)cc(C(=C)/N=C(\ON)c2nn(Cc3cccnc3)c3c2CCC(C)(C)C3)cc1C
InChIInChI=1S/C29H35N5O/c1-7-9-24-19(2)14-23(15-20(24)3)21(4)32-28(35-30)27-25-11-12-29(5,6)16-26(25)34(33-27)18-22-10-8-13-31-17-22/h7-8,10,13-15,17H,1,4,9,11-12,16,18,30H2,2-3,5-6H3/b32-28-
InChIKeyJCUBUVIUQRXHNG-BLCKFSMSSA-N
XLogP5.49
TPSA78.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze amino N-[1-(3,5-dimethyl-4-prop-2-enylphenyl)ethenyl]-6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazole-3-carboximidate with MolForge

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Related Compounds

2-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde
CID 58559358
amino 1-(2-aminoethyl)-N-[1-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)ethenyl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboximidate
CID 89045724
ethyl 5-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]pentanoate
CID 58559208
5-methyl-2-(pyridin-3-ylmethyl)pyrazol-3-amine
CID 3161320
4-[(3E)-2,5-dimethoxyhexa-1,3,5-trien-3-yl]-4-hydroxy-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione
CID 145001134
4,6-dimethyl-1-(pyridin-3-ylmethyl)-2,3-dihydroindol-5-amine
CID 67152084
5-methyl-1-(pyridin-3-ylmethyl)pyrazol-4-amine
CID 118365737
2-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde
CID 58559068
6,6-dimethyl-2-phenyl-1-(pyridin-3-ylmethyl)-5,7-dihydroindol-4-one
CID 50741940
ethyl 5-propan-2-yl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate
CID 103105296
8-(3,5-dimethylbenzoyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 131680168
6-[5-methyl-2-(pyridin-3-ylmethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]-3H-indole
CID 167654537

Frequently Asked Questions

What is the IUPAC name of amino N-[1-(3,5-dimethyl-4-prop-2-enylphenyl)ethenyl]-6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazole-3-carboximidate?
The IUPAC name of amino N-[1-(3,5-dimethyl-4-prop-2-enylphenyl)ethenyl]-6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazole-3-carboximidate (CID 89045784) is amino N-[1-(3,5-dimethyl-4-prop-2-enylphenyl)ethenyl]-6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazole-3-carboximidate.
What is the SMILES notation for amino N-[1-(3,5-dimethyl-4-prop-2-enylphenyl)ethenyl]-6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazole-3-carboximidate?
The canonical SMILES for amino N-[1-(3,5-dimethyl-4-prop-2-enylphenyl)ethenyl]-6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazole-3-carboximidate is C=CCc1c(C)cc(C(=C)/N=C(\ON)c2nn(Cc3cccnc3)c3c2CCC(C)(C)C3)cc1C.
What is the InChIKey of amino N-[1-(3,5-dimethyl-4-prop-2-enylphenyl)ethenyl]-6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazole-3-carboximidate?
The InChIKey is JCUBUVIUQRXHNG-BLCKFSMSSA-N. The full InChI is InChI=1S/C29H35N5O/c1-7-9-24-19(2)14-23(15-20(24)3)21(4)32-28(35-30)27-25-11-12-29(5,6)16-26(25)34(33-27)18-22-10-8-13-31-17-22/h7-8,10,13-15,17H,1,4,9,11-12,16,18,30H2,2-3,5-6H3/b32-28-.
What are the key properties of amino N-[1-(3,5-dimethyl-4-prop-2-enylphenyl)ethenyl]-6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazole-3-carboximidate?
amino N-[1-(3,5-dimethyl-4-prop-2-enylphenyl)ethenyl]-6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazole-3-carboximidate has a molecular weight of 469.63 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino N-[1-(3,5-dimethyl-4-prop-2-enylphenyl)ethenyl]-6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazole-3-carboximidate is sourced from PubChem (CID 89045784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).