azepan-1-yl-[1-ethyl-5-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone

C22H31N5O — CID 45162740

IUPACazepan-1-yl-[1-ethyl-5-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
SMILESCCn1nc(C(=O)N2CCCCCC2)c2c1CCC(NCc1ccncc1)C2
InChIInChI=1S/C22H31N5O/c1-2-27-20-8-7-18(24-16-17-9-11-23-12-10-17)15-19(20)21(25-27)22(28)26-13-5-3-4-6-14-26/h9-12,18,24H,2-8,13-16H2,1H3
InChIKeyDDEBLFCAMZJSIK-UHFFFAOYSA-N
MW381.52 g/mol
LogP2.96
Rot. Bonds5

About azepan-1-yl-[1-ethyl-5-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone

azepan-1-yl-[1-ethyl-5-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone (PubChem CID 45162740) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is azepan-1-yl-[1-ethyl-5-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-ethyl-5-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
PubChem CID45162740
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Nameazepan-1-yl-[1-ethyl-5-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
SMILESCCn1nc(C(=O)N2CCCCCC2)c2c1CCC(NCc1ccncc1)C2
InChIInChI=1S/C22H31N5O/c1-2-27-20-8-7-18(24-16-17-9-11-23-12-10-17)15-19(20)21(25-27)22(28)26-13-5-3-4-6-14-26/h9-12,18,24H,2-8,13-16H2,1H3
InChIKeyDDEBLFCAMZJSIK-UHFFFAOYSA-N
XLogP2.96
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze azepan-1-yl-[1-ethyl-5-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone with MolForge

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Related Compounds

azepan-1-yl-[1-ethyl-5-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45165322
[1-ethyl-5-(1,3-thiazol-2-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 45163645
[(5R)-1-ethyl-5-(2-piperidin-1-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 29124255
[1-ethyl-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45164558
[1-ethyl-5-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 45160528
[(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
[1-methyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 122684082
azepan-1-yl-[(5R)-5-(cyclopentylamino)-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 26228789
[5-(cyclooctylamino)-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 45165260
[(5S)-1-ethyl-5-[(5-phenyl-1,2-oxazol-3-yl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 26227307
[1-ethyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45164738

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-ethyl-5-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The IUPAC name of azepan-1-yl-[1-ethyl-5-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone (CID 45162740) is azepan-1-yl-[1-ethyl-5-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-ethyl-5-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-ethyl-5-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone is CCn1nc(C(=O)N2CCCCCC2)c2c1CCC(NCc1ccncc1)C2.
What is the InChIKey of azepan-1-yl-[1-ethyl-5-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The InChIKey is DDEBLFCAMZJSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-2-27-20-8-7-18(24-16-17-9-11-23-12-10-17)15-19(20)21(25-27)22(28)26-13-5-3-4-6-14-26/h9-12,18,24H,2-8,13-16H2,1H3.
What are the key properties of azepan-1-yl-[1-ethyl-5-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone?
azepan-1-yl-[1-ethyl-5-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone has a molecular weight of 381.52 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-ethyl-5-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone is sourced from PubChem (CID 45162740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).