[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone

C29H40N6O — CID 167190746

IUPAC[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone
SMILESCN1CCC(CN2CCN(C(=O)c3ccc4cc(-c5n[nH]c6c5CCC(C)(C)C6)[nH]c4c3)CC2)CC1
InChIInChI=1S/C29H40N6O/c1-29(2)9-6-23-26(18-29)31-32-27(23)25-16-21-4-5-22(17-24(21)30-25)28(36)35-14-12-34(13-15-35)19-20-7-10-33(3)11-8-20/h4-5,16-17,20,30H,6-15,18-19H2,1-3H3,(H,31,32)
InChIKeyREWZCOBODPVITA-UHFFFAOYSA-N
MW488.68 g/mol
LogP4.17
Rot. Bonds4

About [2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone

[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 167190746) has the molecular formula C29H40N6O and a molecular weight of 488.68 g/mol. Its IUPAC name is [2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone
PubChem CID167190746
Molecular FormulaC29H40N6O
Molecular Weight488.68 g/mol
Exact Mass488.33
IUPAC Name[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone
SMILESCN1CCC(CN2CCN(C(=O)c3ccc4cc(-c5n[nH]c6c5CCC(C)(C)C6)[nH]c4c3)CC2)CC1
InChIInChI=1S/C29H40N6O/c1-29(2)9-6-23-26(18-29)31-32-27(23)25-16-21-4-5-22(17-24(21)30-25)28(36)35-14-12-34(13-15-35)19-20-7-10-33(3)11-8-20/h4-5,16-17,20,30H,6-15,18-19H2,1-3H3,(H,31,32)
InChIKeyREWZCOBODPVITA-UHFFFAOYSA-N
XLogP4.17
TPSA71.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.68
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone (CID 167190746) is [2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone is CN1CCC(CN2CCN(C(=O)c3ccc4cc(-c5n[nH]c6c5CCC(C)(C)C6)[nH]c4c3)CC2)CC1.
What is the InChIKey of [2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is REWZCOBODPVITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O/c1-29(2)9-6-23-26(18-29)31-32-27(23)25-16-21-4-5-22(17-24(21)30-25)28(36)35-14-12-34(13-15-35)19-20-7-10-33(3)11-8-20/h4-5,16-17,20,30H,6-15,18-19H2,1-3H3,(H,31,32).
What are the key properties of [2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone?
[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 488.68 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 167190746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).