(E)-1-[6,6-bis(3-methoxyphenyl)-1,7-dihydroindazol-3-yl]-1-cyclopropyl-N-methoxymethanimine

C26H27N3O3 — CID 135594009

IUPAC(E)-1-[6,6-bis(3-methoxyphenyl)-1,7-dihydroindazol-3-yl]-1-cyclopropyl-N-methoxymethanimine
SMILESCO/N=C(/c1n[nH]c2c1C=CC(c1cccc(OC)c1)(c1cccc(OC)c1)C2)C1CC1
InChIInChI=1S/C26H27N3O3/c1-30-20-8-4-6-18(14-20)26(19-7-5-9-21(15-19)31-2)13-12-22-23(16-26)27-28-25(22)24(29-32-3)17-10-11-17/h4-9,12-15,17H,10-11,16H2,1-3H3,(H,27,28)/b29-24+
InChIKeyKUKKDQKZGYLSEL-RMLRFSFXSA-N
MW429.52 g/mol
LogP4.74
Rot. Bonds7

About (E)-1-[6,6-bis(3-methoxyphenyl)-1,7-dihydroindazol-3-yl]-1-cyclopropyl-N-methoxymethanimine

(E)-1-[6,6-bis(3-methoxyphenyl)-1,7-dihydroindazol-3-yl]-1-cyclopropyl-N-methoxymethanimine (PubChem CID 135594009) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is (E)-1-[6,6-bis(3-methoxyphenyl)-1,7-dihydroindazol-3-yl]-1-cyclopropyl-N-methoxymethanimine.

Molecular Properties

Compound Name(E)-1-[6,6-bis(3-methoxyphenyl)-1,7-dihydroindazol-3-yl]-1-cyclopropyl-N-methoxymethanimine
PubChem CID135594009
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name(E)-1-[6,6-bis(3-methoxyphenyl)-1,7-dihydroindazol-3-yl]-1-cyclopropyl-N-methoxymethanimine
SMILESCO/N=C(/c1n[nH]c2c1C=CC(c1cccc(OC)c1)(c1cccc(OC)c1)C2)C1CC1
InChIInChI=1S/C26H27N3O3/c1-30-20-8-4-6-18(14-20)26(19-7-5-9-21(15-19)31-2)13-12-22-23(16-26)27-28-25(22)24(29-32-3)17-10-11-17/h4-9,12-15,17H,10-11,16H2,1-3H3,(H,27,28)/b29-24+
InChIKeyKUKKDQKZGYLSEL-RMLRFSFXSA-N
XLogP4.74
TPSA68.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(NE)-N-[cyclobutyl-[6-(3-methoxyphenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methylidene]hydroxylamine
CID 135594007
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
3-[3-(cyclopropylamino)-6,6-bis(3-methoxyphenyl)-7H-indazol-1-yl]prop-2-enal
CID 87904612
1-(3-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 69026369
1-methoxy-3-[1,4,4-tris(3-methoxyphenyl)cyclohexyl]benzene
CID 23534042
N-[6-phenyl-6-(2,3,4-trimethoxyphenyl)-1,7-dihydroindazol-3-yl]cyclobutanecarboxamide
CID 91352994
N-[6,6-bis(3-fluorophenyl)-1,7-dihydroindazol-3-yl]cyclobutanecarboxamide;6,6-bis(3-fluorophenyl)-3-phenyl-1,7-dihydroindazole
CID 159315960
ethane;3-hydroxy-3-(3-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 143857791
3-(3-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-ol
CID 12938005
3-(3-methoxyphenyl)-3-methyldiaziridine
CID 167685636
1-(4-cyclopropylphenyl)-2-(3-methoxyphenyl)ethanol
CID 79980257
cyclopropyl-(3-methoxyphenyl)methanone
CID 12634433

Frequently Asked Questions

What is the IUPAC name of (E)-1-[6,6-bis(3-methoxyphenyl)-1,7-dihydroindazol-3-yl]-1-cyclopropyl-N-methoxymethanimine?
The IUPAC name of (E)-1-[6,6-bis(3-methoxyphenyl)-1,7-dihydroindazol-3-yl]-1-cyclopropyl-N-methoxymethanimine (CID 135594009) is (E)-1-[6,6-bis(3-methoxyphenyl)-1,7-dihydroindazol-3-yl]-1-cyclopropyl-N-methoxymethanimine.
What is the SMILES notation for (E)-1-[6,6-bis(3-methoxyphenyl)-1,7-dihydroindazol-3-yl]-1-cyclopropyl-N-methoxymethanimine?
The canonical SMILES for (E)-1-[6,6-bis(3-methoxyphenyl)-1,7-dihydroindazol-3-yl]-1-cyclopropyl-N-methoxymethanimine is CO/N=C(/c1n[nH]c2c1C=CC(c1cccc(OC)c1)(c1cccc(OC)c1)C2)C1CC1.
What is the InChIKey of (E)-1-[6,6-bis(3-methoxyphenyl)-1,7-dihydroindazol-3-yl]-1-cyclopropyl-N-methoxymethanimine?
The InChIKey is KUKKDQKZGYLSEL-RMLRFSFXSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-30-20-8-4-6-18(14-20)26(19-7-5-9-21(15-19)31-2)13-12-22-23(16-26)27-28-25(22)24(29-32-3)17-10-11-17/h4-9,12-15,17H,10-11,16H2,1-3H3,(H,27,28)/b29-24+.
What are the key properties of (E)-1-[6,6-bis(3-methoxyphenyl)-1,7-dihydroindazol-3-yl]-1-cyclopropyl-N-methoxymethanimine?
(E)-1-[6,6-bis(3-methoxyphenyl)-1,7-dihydroindazol-3-yl]-1-cyclopropyl-N-methoxymethanimine has a molecular weight of 429.52 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[6,6-bis(3-methoxyphenyl)-1,7-dihydroindazol-3-yl]-1-cyclopropyl-N-methoxymethanimine is sourced from PubChem (CID 135594009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).