N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

C21H29N7O — CID 109436451

IUPACN'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(/NCCN1c2ccccc2CC1C)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C21H29N7O/c1-16-12-17-6-4-5-7-19(17)27(16)9-8-23-21(22-2)26-10-11-28(20(29)15-26)18-13-24-25(3)14-18/h4-7,13-14,16H,8-12,15H2,1-3H3,(H,22,23)
InChIKeyLSPVEMFPFMVNCM-UHFFFAOYSA-N
MW395.51 g/mol
LogP1.10
Rot. Bonds4

About N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109436451) has the molecular formula C21H29N7O and a molecular weight of 395.51 g/mol. Its IUPAC name is N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
PubChem CID109436451
Molecular FormulaC21H29N7O
Molecular Weight395.51 g/mol
Exact Mass395.24
IUPAC NameN'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(/NCCN1c2ccccc2CC1C)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C21H29N7O/c1-16-12-17-6-4-5-7-19(17)27(16)9-8-23-21(22-2)26-10-11-28(20(29)15-26)18-13-24-25(3)14-18/h4-7,13-14,16H,8-12,15H2,1-3H3,(H,22,23)
InChIKeyLSPVEMFPFMVNCM-UHFFFAOYSA-N
XLogP1.10
TPSA69.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide
CID 109433357
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 109433356
N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-naphthalen-1-ylethyl)-3-oxopiperazine-1-carboximidamide
CID 109433415
N-(2-ethylsulfonylethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109432725
N-hexyl-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435527
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 109434417
N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436461
N'-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436029
N'-methyl-4-(1-methylpyrazol-4-yl)-N-(3-methylsulfanylpropyl)-3-oxopiperazine-1-carboximidamide
CID 109435417
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(2-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide
CID 109433249
N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302743
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436398

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109436451) is N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is C/N=C(/NCCN1c2ccccc2CC1C)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is LSPVEMFPFMVNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O/c1-16-12-17-6-4-5-7-19(17)27(16)9-8-23-21(22-2)26-10-11-28(20(29)15-26)18-13-24-25(3)14-18/h4-7,13-14,16H,8-12,15H2,1-3H3,(H,22,23).
What are the key properties of N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 395.51 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109436451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).