azepan-1-yl-[5-(2-phenylethylamino)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone

C25H36N4O — CID 158514378

IUPACazepan-1-yl-[5-(2-phenylethylamino)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
SMILESCCCn1nc(C(=O)N2CCCCCC2)c2c1CCC(NCCc1ccccc1)C2
InChIInChI=1S/C25H36N4O/c1-2-16-29-23-13-12-21(26-15-14-20-10-6-5-7-11-20)19-22(23)24(27-29)25(30)28-17-8-3-4-9-18-28/h5-7,10-11,21,26H,2-4,8-9,12-19H2,1H3
InChIKeyHYIAYYAVGDWRST-UHFFFAOYSA-N
MW408.59 g/mol
LogP4.00
Rot. Bonds7

About azepan-1-yl-[5-(2-phenylethylamino)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone

azepan-1-yl-[5-(2-phenylethylamino)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone (PubChem CID 158514378) has the molecular formula C25H36N4O and a molecular weight of 408.59 g/mol. Its IUPAC name is azepan-1-yl-[5-(2-phenylethylamino)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[5-(2-phenylethylamino)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
PubChem CID158514378
Molecular FormulaC25H36N4O
Molecular Weight408.59 g/mol
Exact Mass408.29
IUPAC Nameazepan-1-yl-[5-(2-phenylethylamino)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
SMILESCCCn1nc(C(=O)N2CCCCCC2)c2c1CCC(NCCc1ccccc1)C2
InChIInChI=1S/C25H36N4O/c1-2-16-29-23-13-12-21(26-15-14-20-10-6-5-7-11-20)19-22(23)24(27-29)25(30)28-17-8-3-4-9-18-28/h5-7,10-11,21,26H,2-4,8-9,12-19H2,1H3
InChIKeyHYIAYYAVGDWRST-UHFFFAOYSA-N
XLogP4.00
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze azepan-1-yl-[5-(2-phenylethylamino)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone with MolForge

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Related Compounds

[1-ethyl-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45164558
piperidin-1-yl-[1-propyl-5-(2-pyridin-3-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45159093
[5-[2-(4-morpholin-4-ylphenyl)ethylamino]-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 167341646
[1-propyl-5-(3-pyridin-4-ylpropylamino)-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45161746
[(5R)-1-ethyl-5-(2-piperidin-1-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 29124255
[1-methyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 122684082
[(5R)-1-(2-methylpropyl)-5-(2-pyridin-3-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 26134882
[(5R)-1-ethyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 26142283
azepan-1-yl-[(5R)-1-prop-2-enyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 26147670
[5-[(2-chlorophenyl)methylamino]-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 45160212
[5-(1H-imidazol-2-ylmethylamino)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 146641229
(4-methylpiperazin-1-yl)-[5-[(1-phenylcyclopentyl)methylamino]-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45159141

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[5-(2-phenylethylamino)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The IUPAC name of azepan-1-yl-[5-(2-phenylethylamino)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone (CID 158514378) is azepan-1-yl-[5-(2-phenylethylamino)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[5-(2-phenylethylamino)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[5-(2-phenylethylamino)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone is CCCn1nc(C(=O)N2CCCCCC2)c2c1CCC(NCCc1ccccc1)C2.
What is the InChIKey of azepan-1-yl-[5-(2-phenylethylamino)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The InChIKey is HYIAYYAVGDWRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O/c1-2-16-29-23-13-12-21(26-15-14-20-10-6-5-7-11-20)19-22(23)24(27-29)25(30)28-17-8-3-4-9-18-28/h5-7,10-11,21,26H,2-4,8-9,12-19H2,1H3.
What are the key properties of azepan-1-yl-[5-(2-phenylethylamino)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone?
azepan-1-yl-[5-(2-phenylethylamino)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone has a molecular weight of 408.59 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[5-(2-phenylethylamino)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone is sourced from PubChem (CID 158514378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).