(NE)-N-[cyclobutyl-[6-(3-methoxyphenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methylidene]hydroxylamine

C25H25N3O2 — CID 135594007

IUPAC(NE)-N-[cyclobutyl-[6-(3-methoxyphenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methylidene]hydroxylamine
SMILESCOc1cccc(C2(c3ccccc3)C=Cc3c(/C(=N/O)C4CCC4)n[nH]c3C2)c1
InChIInChI=1S/C25H25N3O2/c1-30-20-12-6-11-19(15-20)25(18-9-3-2-4-10-18)14-13-21-22(16-25)26-27-24(21)23(28-29)17-7-5-8-17/h2-4,6,9-15,17,29H,5,7-8,16H2,1H3,(H,26,27)/b28-23+
InChIKeyAOVOZEYCYAQIMV-WEMUOSSPSA-N
MW399.49 g/mol
LogP4.95
Rot. Bonds5

About (NE)-N-[cyclobutyl-[6-(3-methoxyphenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methylidene]hydroxylamine

(NE)-N-[cyclobutyl-[6-(3-methoxyphenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methylidene]hydroxylamine (PubChem CID 135594007) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is (NE)-N-[cyclobutyl-[6-(3-methoxyphenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[cyclobutyl-[6-(3-methoxyphenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methylidene]hydroxylamine
PubChem CID135594007
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name(NE)-N-[cyclobutyl-[6-(3-methoxyphenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methylidene]hydroxylamine
SMILESCOc1cccc(C2(c3ccccc3)C=Cc3c(/C(=N/O)C4CCC4)n[nH]c3C2)c1
InChIInChI=1S/C25H25N3O2/c1-30-20-12-6-11-19(15-20)25(18-9-3-2-4-10-18)14-13-21-22(16-25)26-27-24(21)23(28-29)17-7-5-8-17/h2-4,6,9-15,17,29H,5,7-8,16H2,1H3,(H,26,27)/b28-23+
InChIKeyAOVOZEYCYAQIMV-WEMUOSSPSA-N
XLogP4.95
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[6,6-bis(3-methoxyphenyl)-1,7-dihydroindazol-3-yl]-1-cyclopropyl-N-methoxymethanimine
CID 135594009
1-[6,6-bis(3-methoxyphenyl)-1,7-dihydroindazol-3-yl]-1-cyclobutyl-N-methoxymethanimine;6,6-bis(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-7H-indazol-3-amine
CID 157348650
N-[6-(3,4-dimethoxyphenyl)-6-phenyl-1,7-dihydroindazol-3-yl]cyclobutanecarboxamide
CID 91306480
[6,6-bis[4-(dimethylamino)phenyl]-1,7-dihydroindazol-3-yl]-cyclobutylmethanone;[6,6-bis[4-(dimethylamino)phenyl]-1,7-dihydroindazol-3-yl]-cyclopropylmethanone
CID 157207881
N-[6-phenyl-6-(2,3,4-trimethoxyphenyl)-1,7-dihydroindazol-3-yl]cyclobutanecarboxamide
CID 91352994
(E)-1-cyclopropyl-1-(5,5-diphenyl-2,4-dihydroisoindol-1-yl)-N-methoxymethanimine
CID 135761900
N-[6,6-bis(3-fluorophenyl)-1,7-dihydroindazol-3-yl]cyclobutanecarboxamide;6,6-bis(3-fluorophenyl)-3-phenyl-1,7-dihydroindazole
CID 159315960
3-[3-(cyclopropylamino)-6,6-bis(3-methoxyphenyl)-7H-indazol-1-yl]prop-2-enal
CID 87904612
1-methoxy-3-[1,4,4-tris(3-methoxyphenyl)cyclohexyl]benzene
CID 23534042
ethane;3-hydroxy-3-(3-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 143857791
(1S,4aS,5S,8aS)-5-hydroxy-4a-(3-methoxyphenyl)-1-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
CID 118291934
1-(3-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 69026369

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[cyclobutyl-[6-(3-methoxyphenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[cyclobutyl-[6-(3-methoxyphenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methylidene]hydroxylamine (CID 135594007) is (NE)-N-[cyclobutyl-[6-(3-methoxyphenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[cyclobutyl-[6-(3-methoxyphenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[cyclobutyl-[6-(3-methoxyphenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methylidene]hydroxylamine is COc1cccc(C2(c3ccccc3)C=Cc3c(/C(=N/O)C4CCC4)n[nH]c3C2)c1.
What is the InChIKey of (NE)-N-[cyclobutyl-[6-(3-methoxyphenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methylidene]hydroxylamine?
The InChIKey is AOVOZEYCYAQIMV-WEMUOSSPSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-30-20-12-6-11-19(15-20)25(18-9-3-2-4-10-18)14-13-21-22(16-25)26-27-24(21)23(28-29)17-7-5-8-17/h2-4,6,9-15,17,29H,5,7-8,16H2,1H3,(H,26,27)/b28-23+.
What are the key properties of (NE)-N-[cyclobutyl-[6-(3-methoxyphenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methylidene]hydroxylamine?
(NE)-N-[cyclobutyl-[6-(3-methoxyphenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methylidene]hydroxylamine has a molecular weight of 399.49 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[cyclobutyl-[6-(3-methoxyphenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methylidene]hydroxylamine is sourced from PubChem (CID 135594007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).