azepan-1-yl-[1-ethyl-5-[methyl(2-methylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone

C21H36N4O — CID 45164525

IUPACazepan-1-yl-[1-ethyl-5-[methyl(2-methylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone
SMILESCCn1nc(C(=O)N2CCCCCC2)c2c1CCC(N(C)CC(C)C)C2
InChIInChI=1S/C21H36N4O/c1-5-25-19-11-10-17(23(4)15-16(2)3)14-18(19)20(22-25)21(26)24-12-8-6-7-9-13-24/h16-17H,5-15H2,1-4H3
InChIKeyXCCSORLFPXDSCF-UHFFFAOYSA-N
MW360.55 g/mol
LogP3.36
Rot. Bonds5

About azepan-1-yl-[1-ethyl-5-[methyl(2-methylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone

azepan-1-yl-[1-ethyl-5-[methyl(2-methylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone (PubChem CID 45164525) has the molecular formula C21H36N4O and a molecular weight of 360.55 g/mol. Its IUPAC name is azepan-1-yl-[1-ethyl-5-[methyl(2-methylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-ethyl-5-[methyl(2-methylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone
PubChem CID45164525
Molecular FormulaC21H36N4O
Molecular Weight360.55 g/mol
Exact Mass360.29
IUPAC Nameazepan-1-yl-[1-ethyl-5-[methyl(2-methylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone
SMILESCCn1nc(C(=O)N2CCCCCC2)c2c1CCC(N(C)CC(C)C)C2
InChIInChI=1S/C21H36N4O/c1-5-25-19-11-10-17(23(4)15-16(2)3)14-18(19)20(22-25)21(26)24-12-8-6-7-9-13-24/h16-17H,5-15H2,1-4H3
InChIKeyXCCSORLFPXDSCF-UHFFFAOYSA-N
XLogP3.36
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-ethyl-5-[methyl(2-methylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The IUPAC name of azepan-1-yl-[1-ethyl-5-[methyl(2-methylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone (CID 45164525) is azepan-1-yl-[1-ethyl-5-[methyl(2-methylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-ethyl-5-[methyl(2-methylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-ethyl-5-[methyl(2-methylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone is CCn1nc(C(=O)N2CCCCCC2)c2c1CCC(N(C)CC(C)C)C2.
What is the InChIKey of azepan-1-yl-[1-ethyl-5-[methyl(2-methylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The InChIKey is XCCSORLFPXDSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O/c1-5-25-19-11-10-17(23(4)15-16(2)3)14-18(19)20(22-25)21(26)24-12-8-6-7-9-13-24/h16-17H,5-15H2,1-4H3.
What are the key properties of azepan-1-yl-[1-ethyl-5-[methyl(2-methylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone?
azepan-1-yl-[1-ethyl-5-[methyl(2-methylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone has a molecular weight of 360.55 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-ethyl-5-[methyl(2-methylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone is sourced from PubChem (CID 45164525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).