[(3S)-3-(dimethylamino)azepan-1-yl]-[1-(2-piperazin-1-ylethyl)triazol-4-yl]methanone

C17H31N7O — CID 70754722

IUPAC[(3S)-3-(dimethylamino)azepan-1-yl]-[1-(2-piperazin-1-ylethyl)triazol-4-yl]methanone
SMILESCN(C)[C@H]1CCCCN(C(=O)c2cn(CCN3CCNCC3)nn2)C1
InChIInChI=1S/C17H31N7O/c1-21(2)15-5-3-4-8-23(13-15)17(25)16-14-24(20-19-16)12-11-22-9-6-18-7-10-22/h14-15,18H,3-13H2,1-2H3/t15-/m0/s1
InChIKeyCOVDDGRMKHUHES-HNNXBMFYSA-N
MW349.48 g/mol
LogP-0.26
Rot. Bonds5

About [(3S)-3-(dimethylamino)azepan-1-yl]-[1-(2-piperazin-1-ylethyl)triazol-4-yl]methanone

[(3S)-3-(dimethylamino)azepan-1-yl]-[1-(2-piperazin-1-ylethyl)triazol-4-yl]methanone (PubChem CID 70754722) has the molecular formula C17H31N7O and a molecular weight of 349.48 g/mol. Its IUPAC name is [(3S)-3-(dimethylamino)azepan-1-yl]-[1-(2-piperazin-1-ylethyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(dimethylamino)azepan-1-yl]-[1-(2-piperazin-1-ylethyl)triazol-4-yl]methanone
PubChem CID70754722
Molecular FormulaC17H31N7O
Molecular Weight349.48 g/mol
Exact Mass349.26
IUPAC Name[(3S)-3-(dimethylamino)azepan-1-yl]-[1-(2-piperazin-1-ylethyl)triazol-4-yl]methanone
SMILESCN(C)[C@H]1CCCCN(C(=O)c2cn(CCN3CCNCC3)nn2)C1
InChIInChI=1S/C17H31N7O/c1-21(2)15-5-3-4-8-23(13-15)17(25)16-14-24(20-19-16)12-11-22-9-6-18-7-10-22/h14-15,18H,3-13H2,1-2H3/t15-/m0/s1
InChIKeyCOVDDGRMKHUHES-HNNXBMFYSA-N
XLogP-0.26
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(dimethylamino)azepan-1-yl]-[1-(2-piperazin-1-ylethyl)triazol-4-yl]methanone?
The IUPAC name of [(3S)-3-(dimethylamino)azepan-1-yl]-[1-(2-piperazin-1-ylethyl)triazol-4-yl]methanone (CID 70754722) is [(3S)-3-(dimethylamino)azepan-1-yl]-[1-(2-piperazin-1-ylethyl)triazol-4-yl]methanone.
What is the SMILES notation for [(3S)-3-(dimethylamino)azepan-1-yl]-[1-(2-piperazin-1-ylethyl)triazol-4-yl]methanone?
The canonical SMILES for [(3S)-3-(dimethylamino)azepan-1-yl]-[1-(2-piperazin-1-ylethyl)triazol-4-yl]methanone is CN(C)[C@H]1CCCCN(C(=O)c2cn(CCN3CCNCC3)nn2)C1.
What is the InChIKey of [(3S)-3-(dimethylamino)azepan-1-yl]-[1-(2-piperazin-1-ylethyl)triazol-4-yl]methanone?
The InChIKey is COVDDGRMKHUHES-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H31N7O/c1-21(2)15-5-3-4-8-23(13-15)17(25)16-14-24(20-19-16)12-11-22-9-6-18-7-10-22/h14-15,18H,3-13H2,1-2H3/t15-/m0/s1.
What are the key properties of [(3S)-3-(dimethylamino)azepan-1-yl]-[1-(2-piperazin-1-ylethyl)triazol-4-yl]methanone?
[(3S)-3-(dimethylamino)azepan-1-yl]-[1-(2-piperazin-1-ylethyl)triazol-4-yl]methanone has a molecular weight of 349.48 g/mol, XLogP of -0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(dimethylamino)azepan-1-yl]-[1-(2-piperazin-1-ylethyl)triazol-4-yl]methanone is sourced from PubChem (CID 70754722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).