1-(1-cyclohexyl-4,5,6,7-tetrahydroindazol-3-yl)-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethanone

C25H39N3O — CID 163778282

IUPAC1-(1-cyclohexyl-4,5,6,7-tetrahydroindazol-3-yl)-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethanone
SMILESCC12CCC(C1)C(C)(C)C2NCC(=O)c1nn(C2CCCCC2)c2c1CCCC2
InChIInChI=1S/C25H39N3O/c1-24(2)17-13-14-25(3,15-17)23(24)26-16-21(29)22-19-11-7-8-12-20(19)28(27-22)18-9-5-4-6-10-18/h17-18,23,26H,4-16H2,1-3H3
InChIKeyVBKLOKFIWXRKTK-UHFFFAOYSA-N
MW397.61 g/mol
LogP5.25
Rot. Bonds5

About 1-(1-cyclohexyl-4,5,6,7-tetrahydroindazol-3-yl)-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethanone

1-(1-cyclohexyl-4,5,6,7-tetrahydroindazol-3-yl)-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethanone (PubChem CID 163778282) has the molecular formula C25H39N3O and a molecular weight of 397.61 g/mol. Its IUPAC name is 1-(1-cyclohexyl-4,5,6,7-tetrahydroindazol-3-yl)-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethanone.

Molecular Properties

Compound Name1-(1-cyclohexyl-4,5,6,7-tetrahydroindazol-3-yl)-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethanone
PubChem CID163778282
Molecular FormulaC25H39N3O
Molecular Weight397.61 g/mol
Exact Mass397.31
IUPAC Name1-(1-cyclohexyl-4,5,6,7-tetrahydroindazol-3-yl)-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethanone
SMILESCC12CCC(C1)C(C)(C)C2NCC(=O)c1nn(C2CCCCC2)c2c1CCCC2
InChIInChI=1S/C25H39N3O/c1-24(2)17-13-14-25(3,15-17)23(24)26-16-21(29)22-19-11-7-8-12-20(19)28(27-22)18-9-5-4-6-10-18/h17-18,23,26H,4-16H2,1-3H3
InChIKeyVBKLOKFIWXRKTK-UHFFFAOYSA-N
XLogP5.25
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.61
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexyl-4,5,6,7-tetrahydroindazol-3-yl)-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethanone?
The IUPAC name of 1-(1-cyclohexyl-4,5,6,7-tetrahydroindazol-3-yl)-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethanone (CID 163778282) is 1-(1-cyclohexyl-4,5,6,7-tetrahydroindazol-3-yl)-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethanone.
What is the SMILES notation for 1-(1-cyclohexyl-4,5,6,7-tetrahydroindazol-3-yl)-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethanone?
The canonical SMILES for 1-(1-cyclohexyl-4,5,6,7-tetrahydroindazol-3-yl)-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethanone is CC12CCC(C1)C(C)(C)C2NCC(=O)c1nn(C2CCCCC2)c2c1CCCC2.
What is the InChIKey of 1-(1-cyclohexyl-4,5,6,7-tetrahydroindazol-3-yl)-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethanone?
The InChIKey is VBKLOKFIWXRKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O/c1-24(2)17-13-14-25(3,15-17)23(24)26-16-21(29)22-19-11-7-8-12-20(19)28(27-22)18-9-5-4-6-10-18/h17-18,23,26H,4-16H2,1-3H3.
What are the key properties of 1-(1-cyclohexyl-4,5,6,7-tetrahydroindazol-3-yl)-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethanone?
1-(1-cyclohexyl-4,5,6,7-tetrahydroindazol-3-yl)-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethanone has a molecular weight of 397.61 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexyl-4,5,6,7-tetrahydroindazol-3-yl)-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethanone is sourced from PubChem (CID 163778282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).