3-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

C21H38N4O2 — CID 28957612

IUPAC3-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(C(=O)CC[C@@H]2CCCN(C(=O)CN3CCCCCC3)C2)CC1
InChIInChI=1S/C21H38N4O2/c1-22-13-15-24(16-14-22)20(26)9-8-19-7-6-12-25(17-19)21(27)18-23-10-4-2-3-5-11-23/h19H,2-18H2,1H3/t19-/m0/s1
InChIKeyHAIRCFMXOUUWSO-IBGZPJMESA-N
MW378.56 g/mol
LogP1.66
Rot. Bonds5

About 3-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

3-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 28957612) has the molecular formula C21H38N4O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is 3-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID28957612
Molecular FormulaC21H38N4O2
Molecular Weight378.56 g/mol
Exact Mass378.30
IUPAC Name3-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(C(=O)CC[C@@H]2CCCN(C(=O)CN3CCCCCC3)C2)CC1
InChIInChI=1S/C21H38N4O2/c1-22-13-15-24(16-14-22)20(26)9-8-19-7-6-12-25(17-19)21(27)18-23-10-4-2-3-5-11-23/h19H,2-18H2,1H3/t19-/m0/s1
InChIKeyHAIRCFMXOUUWSO-IBGZPJMESA-N
XLogP1.66
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one (CID 28957612) is 3-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one is CN1CCN(C(=O)CC[C@@H]2CCCN(C(=O)CN3CCCCCC3)C2)CC1.
What is the InChIKey of 3-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is HAIRCFMXOUUWSO-IBGZPJMESA-N. The full InChI is InChI=1S/C21H38N4O2/c1-22-13-15-24(16-14-22)20(26)9-8-19-7-6-12-25(17-19)21(27)18-23-10-4-2-3-5-11-23/h19H,2-18H2,1H3/t19-/m0/s1.
What are the key properties of 3-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
3-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 378.56 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 28957612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).