azepan-1-yl-[(5S)-5-[2-(2-methoxyphenyl)ethylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]methanone

C24H34N4O2 — CID 26143098

IUPACazepan-1-yl-[(5S)-5-[2-(2-methoxyphenyl)ethylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
SMILESCOc1ccccc1CCN[C@H]1CCc2c(c(C(=O)N3CCCCCC3)nn2C)C1
InChIInChI=1S/C24H34N4O2/c1-27-21-12-11-19(25-14-13-18-9-5-6-10-22(18)30-2)17-20(21)23(26-27)24(29)28-15-7-3-4-8-16-28/h5-6,9-10,19,25H,3-4,7-8,11-17H2,1-2H3/t19-/m0/s1
InChIKeyRKZSHHYMZYJVKZ-IBGZPJMESA-N
MW410.56 g/mol
LogP3.13
Rot. Bonds6

About azepan-1-yl-[(5S)-5-[2-(2-methoxyphenyl)ethylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]methanone

azepan-1-yl-[(5S)-5-[2-(2-methoxyphenyl)ethylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]methanone (PubChem CID 26143098) has the molecular formula C24H34N4O2 and a molecular weight of 410.56 g/mol. Its IUPAC name is azepan-1-yl-[(5S)-5-[2-(2-methoxyphenyl)ethylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[(5S)-5-[2-(2-methoxyphenyl)ethylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
PubChem CID26143098
Molecular FormulaC24H34N4O2
Molecular Weight410.56 g/mol
Exact Mass410.27
IUPAC Nameazepan-1-yl-[(5S)-5-[2-(2-methoxyphenyl)ethylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
SMILESCOc1ccccc1CCN[C@H]1CCc2c(c(C(=O)N3CCCCCC3)nn2C)C1
InChIInChI=1S/C24H34N4O2/c1-27-21-12-11-19(25-14-13-18-9-5-6-10-22(18)30-2)17-20(21)23(26-27)24(29)28-15-7-3-4-8-16-28/h5-6,9-10,19,25H,3-4,7-8,11-17H2,1-2H3/t19-/m0/s1
InChIKeyRKZSHHYMZYJVKZ-IBGZPJMESA-N
XLogP3.13
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[(5S)-5-[2-(2-methoxyphenyl)ethylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The IUPAC name of azepan-1-yl-[(5S)-5-[2-(2-methoxyphenyl)ethylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]methanone (CID 26143098) is azepan-1-yl-[(5S)-5-[2-(2-methoxyphenyl)ethylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[(5S)-5-[2-(2-methoxyphenyl)ethylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[(5S)-5-[2-(2-methoxyphenyl)ethylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]methanone is COc1ccccc1CCN[C@H]1CCc2c(c(C(=O)N3CCCCCC3)nn2C)C1.
What is the InChIKey of azepan-1-yl-[(5S)-5-[2-(2-methoxyphenyl)ethylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The InChIKey is RKZSHHYMZYJVKZ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H34N4O2/c1-27-21-12-11-19(25-14-13-18-9-5-6-10-22(18)30-2)17-20(21)23(26-27)24(29)28-15-7-3-4-8-16-28/h5-6,9-10,19,25H,3-4,7-8,11-17H2,1-2H3/t19-/m0/s1.
What are the key properties of azepan-1-yl-[(5S)-5-[2-(2-methoxyphenyl)ethylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]methanone?
azepan-1-yl-[(5S)-5-[2-(2-methoxyphenyl)ethylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]methanone has a molecular weight of 410.56 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[(5S)-5-[2-(2-methoxyphenyl)ethylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]methanone is sourced from PubChem (CID 26143098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).