[6,6-bis[4-(dimethylamino)phenyl]-1,7-dihydroindazol-3-yl]-cyclobutylmethanone;[6,6-bis[4-(dimethylamino)phenyl]-1,7-dihydroindazol-3-yl]-cyclopropylmethanone

C55H62N8O2 — CID 157207881

IUPAC[6,6-bis[4-(dimethylamino)phenyl]-1,7-dihydroindazol-3-yl]-cyclobutylmethanone;[6,6-bis[4-(dimethylamino)phenyl]-1,7-dihydroindazol-3-yl]-cyclopropylmethanone
SMILESCN(C)c1ccc(C2(c3ccc(N(C)C)cc3)C=Cc3c(C(=O)C4CC4)n[nH]c3C2)cc1.CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)C=Cc3c(C(=O)C4CCC4)n[nH]c3C2)cc1
InChIInChI=1S/C28H32N4O.C27H30N4O/c1-31(2)22-12-8-20(9-13-22)28(21-10-14-23(15-11-21)32(3)4)17-16-24-25(18-28)29-30-26(24)27(33)19-6-5-7-19;1-30(2)21-11-7-19(8-12-21)27(20-9-13-22(14-10-20)31(3)4)16-15-23-24(17-27)28-29-25(23)26(32)18-5-6-18/h8-17,19H,5-7,18H2,1-4H3,(H,29,30);7-16,18H,5-6,17H2,1-4H3,(H,28,29)
InChIKeyAROASXHHIBJGBH-UHFFFAOYSA-N
MW867.16 g/mol
LogP9.77
Rot. Bonds12

About [6,6-bis[4-(dimethylamino)phenyl]-1,7-dihydroindazol-3-yl]-cyclobutylmethanone;[6,6-bis[4-(dimethylamino)phenyl]-1,7-dihydroindazol-3-yl]-cyclopropylmethanone

[6,6-bis[4-(dimethylamino)phenyl]-1,7-dihydroindazol-3-yl]-cyclobutylmethanone;[6,6-bis[4-(dimethylamino)phenyl]-1,7-dihydroindazol-3-yl]-cyclopropylmethanone (PubChem CID 157207881) has the molecular formula C55H62N8O2 and a molecular weight of 867.16 g/mol. Its IUPAC name is [6,6-bis[4-(dimethylamino)phenyl]-1,7-dihydroindazol-3-yl]-cyclobutylmethanone;[6,6-bis[4-(dimethylamino)phenyl]-1,7-dihydroindazol-3-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[6,6-bis[4-(dimethylamino)phenyl]-1,7-dihydroindazol-3-yl]-cyclobutylmethanone;[6,6-bis[4-(dimethylamino)phenyl]-1,7-dihydroindazol-3-yl]-cyclopropylmethanone
PubChem CID157207881
Molecular FormulaC55H62N8O2
Molecular Weight867.16 g/mol
Exact Mass866.50
IUPAC Name[6,6-bis[4-(dimethylamino)phenyl]-1,7-dihydroindazol-3-yl]-cyclobutylmethanone;[6,6-bis[4-(dimethylamino)phenyl]-1,7-dihydroindazol-3-yl]-cyclopropylmethanone
SMILESCN(C)c1ccc(C2(c3ccc(N(C)C)cc3)C=Cc3c(C(=O)C4CC4)n[nH]c3C2)cc1.CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)C=Cc3c(C(=O)C4CCC4)n[nH]c3C2)cc1
InChIInChI=1S/C28H32N4O.C27H30N4O/c1-31(2)22-12-8-20(9-13-22)28(21-10-14-23(15-11-21)32(3)4)17-16-24-25(18-28)29-30-26(24)27(33)19-6-5-7-19;1-30(2)21-11-7-19(8-12-21)27(20-9-13-22(14-10-20)31(3)4)16-15-23-24(17-27)28-29-25(23)26(32)18-5-6-18/h8-17,19H,5-7,18H2,1-4H3,(H,29,30);7-16,18H,5-6,17H2,1-4H3,(H,28,29)
InChIKeyAROASXHHIBJGBH-UHFFFAOYSA-N
XLogP9.77
TPSA104.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.16
LogP ≤ 59.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6,6-bis[4-(dimethylamino)phenyl]-1,7-dihydroindazol-3-yl]-cyclobutylmethanone;[6,6-bis[4-(dimethylamino)phenyl]-1,7-dihydroindazol-3-yl]-cyclopropylmethanone?
The IUPAC name of [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) is [6,6-bis[4-(dimethylamino)phenyl]-1,7-dihydroindazol-3-yl]-cyclobutylmethanone;[6,6-bis[4-(dimethylamino)phenyl]-1,7-dihydroindazol-3-yl]-cyclopropylmethanone.
What is the SMILES notation for [6,6-bis[4-(dimethylamino)phenyl]-1,7-dihydroindazol-3-yl]-cyclobutylmethanone;[6,6-bis[4-(dimethylamino)phenyl]-1,7-dihydroindazol-3-yl]-cyclopropylmethanone?
The canonical SMILES for [6,6-bis[4-(dimethylamino)phenyl]-1,7-dihydroindazol-3-yl]-cyclobutylmethanone;[6,6-bis[4-(dimethylamino)phenyl]-1,7-dihydroindazol-3-yl]-cyclopropylmethanone is CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)C=Cc3c(C(=O)C4CC4)n[nH]c3C2)cc1.CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)C=Cc3c(C(=O)C4CCC4)n[nH]c3C2)cc1.
What is the InChIKey of [6,6-bis[4-(dimethylamino)phenyl]-1,7-dihydroindazol-3-yl]-cyclobutylmethanone;[6,6-bis[4-(dimethylamino)phenyl]-1,7-dihydroindazol-3-yl]-cyclopropylmethanone?
The InChIKey is AROASXHHIBJGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O.C27H30N4O/c1-31(2)22-12-8-20(9-13-22)28(21-10-14-23(15-11-21)32(3)4)17-16-24-25(18-28)29-30-26(24)27(33)19-6-5-7-19;1-30(2)21-11-7-19(8-12-21)27(20-9-13-22(14-10-20)31(3)4)16-15-23-24(17-27)28-29-25(23)26(32)18-5-6-18/h8-17,19H,5-7,18H2,1-4H3,(H,29,30);7-16,18H,5-6,17H2,1-4H3,(H,28,29).
What are the key properties of [6,6-bis[4-(dimethylamino)phenyl]-1,7-dihydroindazol-3-yl]-cyclobutylmethanone;[6,6-bis[4-(dimethylamino)phenyl]-1,7-dihydroindazol-3-yl]-cyclopropylmethanone?
[6,6-bis[4-(dimethylamino)phenyl]-1,7-dihydroindazol-3-yl]-cyclobutylmethanone;[6,6-bis[4-(dimethylamino)phenyl]-1,7-dihydroindazol-3-yl]-cyclopropylmethanone has a molecular weight of 867.16 g/mol, XLogP of 9.77, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6,6-bis[4-(dimethylamino)phenyl]-1,7-dihydroindazol-3-yl]-cyclobutylmethanone;[6,6-bis[4-(dimethylamino)phenyl]-1,7-dihydroindazol-3-yl]-cyclopropylmethanone is sourced from PubChem (CID 157207881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).