azepan-1-yl-[(5R)-1-prop-2-enyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone

C24H33N5O — CID 26147670

IUPACazepan-1-yl-[(5R)-1-prop-2-enyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
SMILESC=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCCc1ccncc1)C2
InChIInChI=1S/C24H33N5O/c1-2-15-29-22-8-7-20(26-14-11-19-9-12-25-13-10-19)18-21(22)23(27-29)24(30)28-16-5-3-4-6-17-28/h2,9-10,12-13,20,26H,1,3-8,11,14-18H2/t20-/m1/s1
InChIKeyXUSGFTJAVMRQIG-HXUWFJFHSA-N
MW407.56 g/mol
LogP3.17
Rot. Bonds7

About azepan-1-yl-[(5R)-1-prop-2-enyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone

azepan-1-yl-[(5R)-1-prop-2-enyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone (PubChem CID 26147670) has the molecular formula C24H33N5O and a molecular weight of 407.56 g/mol. Its IUPAC name is azepan-1-yl-[(5R)-1-prop-2-enyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[(5R)-1-prop-2-enyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
PubChem CID26147670
Molecular FormulaC24H33N5O
Molecular Weight407.56 g/mol
Exact Mass407.27
IUPAC Nameazepan-1-yl-[(5R)-1-prop-2-enyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
SMILESC=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCCc1ccncc1)C2
InChIInChI=1S/C24H33N5O/c1-2-15-29-22-8-7-20(26-14-11-19-9-12-25-13-10-19)18-21(22)23(27-29)24(30)28-16-5-3-4-6-17-28/h2,9-10,12-13,20,26H,1,3-8,11,14-18H2/t20-/m1/s1
InChIKeyXUSGFTJAVMRQIG-HXUWFJFHSA-N
XLogP3.17
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

piperidin-1-yl-[1-prop-2-enyl-5-(2-pyridin-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45160663
[1-methyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 122684082
[(5S)-5-(2-morpholin-4-ylethylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 51633070
[5-(3-ethoxypropylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 45160130
[1-prop-2-enyl-5-(2,2,2-trifluoroethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45164851
azepan-1-yl-[(5S)-5-(cyclohexylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 26227373
azepan-1-yl-[5-(cycloheptylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45162557
[(5R)-5-[2-(4-methoxyphenyl)ethylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 26227269
azepan-1-yl-[1-ethyl-5-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45162740
piperidin-1-yl-[5-(3-propan-2-yloxypropylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45160662
morpholin-4-yl-[5-(3-phenylpropylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45161772
azepan-1-yl-[(5R)-5-(2,3-dihydro-1H-inden-2-ylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 26134079

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[(5R)-1-prop-2-enyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The IUPAC name of azepan-1-yl-[(5R)-1-prop-2-enyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone (CID 26147670) is azepan-1-yl-[(5R)-1-prop-2-enyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[(5R)-1-prop-2-enyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[(5R)-1-prop-2-enyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone is C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCCc1ccncc1)C2.
What is the InChIKey of azepan-1-yl-[(5R)-1-prop-2-enyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The InChIKey is XUSGFTJAVMRQIG-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H33N5O/c1-2-15-29-22-8-7-20(26-14-11-19-9-12-25-13-10-19)18-21(22)23(27-29)24(30)28-16-5-3-4-6-17-28/h2,9-10,12-13,20,26H,1,3-8,11,14-18H2/t20-/m1/s1.
What are the key properties of azepan-1-yl-[(5R)-1-prop-2-enyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone?
azepan-1-yl-[(5R)-1-prop-2-enyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone has a molecular weight of 407.56 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[(5R)-1-prop-2-enyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone is sourced from PubChem (CID 26147670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).