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

C55H56N6O7S — CID 157348650

IUPAC1-[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
SMILESCON=C(c1n[nH]c2c1C=CC(c1cccc(OC)c1)(c1cccc(OC)c1)C2)C1CCC1.COc1cccc(C2(c3cccc(OC)c3)C=Cc3c(N)nn(S(=O)(=O)c4ccc(C)cc4)c3C2)c1
InChIInChI=1S/C28H27N3O4S.C27H29N3O3/c1-19-10-12-24(13-11-19)36(32,33)31-26-18-28(15-14-25(26)27(29)30-31,20-6-4-8-22(16-20)34-2)21-7-5-9-23(17-21)35-3;1-31-21-11-5-9-19(15-21)27(20-10-6-12-22(16-20)32-2)14-13-23-24(17-27)28-29-26(23)25(30-33-3)18-7-4-8-18/h4-17H,18H2,1-3H3,(H2,29,30);5-6,9-16,18H,4,7-8,17H2,1-3H3,(H,28,29)
InChIKeyBHGSOWQIYWODOF-UHFFFAOYSA-N
MW945.16 g/mol
LogP9.72
Rot. Bonds13

About 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

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 (PubChem CID 157348650) has the molecular formula C55H56N6O7S and a molecular weight of 945.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID157348650
Molecular FormulaC55H56N6O7S
Molecular Weight945.16 g/mol
Exact Mass944.39
IUPAC Name1-[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
SMILESCON=C(c1n[nH]c2c1C=CC(c1cccc(OC)c1)(c1cccc(OC)c1)C2)C1CCC1.COc1cccc(C2(c3cccc(OC)c3)C=Cc3c(N)nn(S(=O)(=O)c4ccc(C)cc4)c3C2)c1
InChIInChI=1S/C28H27N3O4S.C27H29N3O3/c1-19-10-12-24(13-11-19)36(32,33)31-26-18-28(15-14-25(26)27(29)30-31,20-6-4-8-22(16-20)34-2)21-7-5-9-23(17-21)35-3;1-31-21-11-5-9-19(15-21)27(20-10-6-12-22(16-20)32-2)14-13-23-24(17-27)28-29-26(23)25(30-33-3)18-7-4-8-18/h4-17H,18H2,1-3H3,(H2,29,30);5-6,9-16,18H,4,7-8,17H2,1-3H3,(H,28,29)
InChIKeyBHGSOWQIYWODOF-UHFFFAOYSA-N
XLogP9.72
TPSA165.17 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.16
LogP ≤ 59.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

(E)-1-[6,6-bis(3-methoxyphenyl)-1,7-dihydroindazol-3-yl]-1-cyclopropyl-N-methoxymethanimine
CID 135594009
(NE)-N-[cyclobutyl-[6-(3-methoxyphenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methylidene]hydroxylamine
CID 135594007
tert-butyl N-[1-(4-methylphenyl)sulfonyl-6,6-diphenyl-7H-indazol-3-yl]carbamate
CID 86594005
3-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazol-5-amine
CID 20867089
4-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3,4-diol
CID 86242091
3-[3-(cyclopropylamino)-6,6-bis(3-methoxyphenyl)-7H-indazol-1-yl]prop-2-enal
CID 87904612
N-[6,6-bis(3-fluorophenyl)-1,7-dihydroindazol-3-yl]cyclobutanecarboxamide;6,6-bis(3-fluorophenyl)-3-phenyl-1,7-dihydroindazole
CID 159315960
1-(benzenesulfonyl)-3-(3-methoxyphenyl)pyrazol-5-amine
CID 126458326
3-(3-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 73133539
N-[6-phenyl-6-(2,3,4-trimethoxyphenyl)-1,7-dihydroindazol-3-yl]cyclobutanecarboxamide
CID 91352994
3-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-nitroindazole
CID 135007214
(5aR,10bR)-9-(3-methoxyphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bR)-9-(4-methoxyphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
CID 159041465

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CON=C(c1n[nH]c2c1C=CC(c1cccc(OC)c1)(c1cccc(OC)c1)C2)C1CCC1.COc1cccc(C2(c3cccc(OC)c3)C=Cc3c(N)nn(S(=O)(=O)c4ccc(C)cc4)c3C2)c1.
What is the InChIKey of 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?
The InChIKey is BHGSOWQIYWODOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S.C27H29N3O3/c1-19-10-12-24(13-11-19)36(32,33)31-26-18-28(15-14-25(26)27(29)30-31,20-6-4-8-22(16-20)34-2)21-7-5-9-23(17-21)35-3;1-31-21-11-5-9-19(15-21)27(20-10-6-12-22(16-20)32-2)14-13-23-24(17-27)28-29-26(23)25(30-33-3)18-7-4-8-18/h4-17H,18H2,1-3H3,(H2,29,30);5-6,9-16,18H,4,7-8,17H2,1-3H3,(H,28,29).
What are the key properties of 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?
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 has a molecular weight of 945.16 g/mol, XLogP of 9.72, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157348650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).