4-amino-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-N-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]benzamide

C28H33N5O — CID 139801395

IUPAC4-amino-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-N-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]benzamide
SMILESCn1nc2c(c1N(CCN1CC=C(c3ccccc3)CC1)C(=O)c1ccc(N)cc1)CCCC2
InChIInChI=1S/C28H33N5O/c1-31-27(25-9-5-6-10-26(25)30-31)33(28(34)23-11-13-24(29)14-12-23)20-19-32-17-15-22(16-18-32)21-7-3-2-4-8-21/h2-4,7-8,11-15H,5-6,9-10,16-20,29H2,1H3
InChIKeyXLQSIEJEVLYREB-UHFFFAOYSA-N
MW455.61 g/mol
LogP4.32
Rot. Bonds6

About 4-amino-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-N-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]benzamide

4-amino-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-N-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]benzamide (PubChem CID 139801395) has the molecular formula C28H33N5O and a molecular weight of 455.61 g/mol. Its IUPAC name is 4-amino-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-N-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-amino-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-N-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]benzamide
PubChem CID139801395
Molecular FormulaC28H33N5O
Molecular Weight455.61 g/mol
Exact Mass455.27
IUPAC Name4-amino-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-N-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]benzamide
SMILESCn1nc2c(c1N(CCN1CC=C(c3ccccc3)CC1)C(=O)c1ccc(N)cc1)CCCC2
InChIInChI=1S/C28H33N5O/c1-31-27(25-9-5-6-10-26(25)30-31)33(28(34)23-11-13-24(29)14-12-23)20-19-32-17-15-22(16-18-32)21-7-3-2-4-8-21/h2-4,7-8,11-15H,5-6,9-10,16-20,29H2,1H3
InChIKeyXLQSIEJEVLYREB-UHFFFAOYSA-N
XLogP4.32
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-N-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]benzamide?
The IUPAC name of 4-amino-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-N-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]benzamide (CID 139801395) is 4-amino-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-N-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]benzamide.
What is the SMILES notation for 4-amino-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-N-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]benzamide?
The canonical SMILES for 4-amino-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-N-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]benzamide is Cn1nc2c(c1N(CCN1CC=C(c3ccccc3)CC1)C(=O)c1ccc(N)cc1)CCCC2.
What is the InChIKey of 4-amino-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-N-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]benzamide?
The InChIKey is XLQSIEJEVLYREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O/c1-31-27(25-9-5-6-10-26(25)30-31)33(28(34)23-11-13-24(29)14-12-23)20-19-32-17-15-22(16-18-32)21-7-3-2-4-8-21/h2-4,7-8,11-15H,5-6,9-10,16-20,29H2,1H3.
What are the key properties of 4-amino-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-N-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]benzamide?
4-amino-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-N-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]benzamide has a molecular weight of 455.61 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-N-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]benzamide is sourced from PubChem (CID 139801395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).