azepan-1-yl-[(5S)-5-(4-ethylpiperazin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone

C23H39N5O — CID 51633330

IUPACazepan-1-yl-[(5S)-5-(4-ethylpiperazin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
SMILESCCCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](N1CCN(CC)CC1)C2
InChIInChI=1S/C23H39N5O/c1-3-11-28-21-10-9-19(26-16-14-25(4-2)15-17-26)18-20(21)22(24-28)23(29)27-12-7-5-6-8-13-27/h19H,3-18H2,1-2H3/t19-/m0/s1
InChIKeyXCVYPQYOYIBFHU-IBGZPJMESA-N
MW401.60 g/mol
LogP2.80
Rot. Bonds5

About azepan-1-yl-[(5S)-5-(4-ethylpiperazin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone

azepan-1-yl-[(5S)-5-(4-ethylpiperazin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone (PubChem CID 51633330) has the molecular formula C23H39N5O and a molecular weight of 401.60 g/mol. Its IUPAC name is azepan-1-yl-[(5S)-5-(4-ethylpiperazin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[(5S)-5-(4-ethylpiperazin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
PubChem CID51633330
Molecular FormulaC23H39N5O
Molecular Weight401.60 g/mol
Exact Mass401.32
IUPAC Nameazepan-1-yl-[(5S)-5-(4-ethylpiperazin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
SMILESCCCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](N1CCN(CC)CC1)C2
InChIInChI=1S/C23H39N5O/c1-3-11-28-21-10-9-19(26-16-14-25(4-2)15-17-26)18-20(21)22(24-28)23(29)27-12-7-5-6-8-13-27/h19H,3-18H2,1-2H3/t19-/m0/s1
InChIKeyXCVYPQYOYIBFHU-IBGZPJMESA-N
XLogP2.80
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[(5S)-5-(4-ethylpiperazin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The IUPAC name of azepan-1-yl-[(5S)-5-(4-ethylpiperazin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone (CID 51633330) is azepan-1-yl-[(5S)-5-(4-ethylpiperazin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[(5S)-5-(4-ethylpiperazin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[(5S)-5-(4-ethylpiperazin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone is CCCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](N1CCN(CC)CC1)C2.
What is the InChIKey of azepan-1-yl-[(5S)-5-(4-ethylpiperazin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The InChIKey is XCVYPQYOYIBFHU-IBGZPJMESA-N. The full InChI is InChI=1S/C23H39N5O/c1-3-11-28-21-10-9-19(26-16-14-25(4-2)15-17-26)18-20(21)22(24-28)23(29)27-12-7-5-6-8-13-27/h19H,3-18H2,1-2H3/t19-/m0/s1.
What are the key properties of azepan-1-yl-[(5S)-5-(4-ethylpiperazin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone?
azepan-1-yl-[(5S)-5-(4-ethylpiperazin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone has a molecular weight of 401.60 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[(5S)-5-(4-ethylpiperazin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone is sourced from PubChem (CID 51633330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).