(1S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide

C16H28N4O2 — CID 71251663

IUPAC(1S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
SMILESCC(=O)N1CCN(CCN2C3CCC[C@@]2(C(N)=O)CC3)CC1
InChIInChI=1S/C16H28N4O2/c1-13(21)19-10-7-18(8-11-19)9-12-20-14-3-2-5-16(20,6-4-14)15(17)22/h14H,2-12H2,1H3,(H2,17,22)/t14?,16-/m0/s1
InChIKeyRBYCFTGDYMWDLH-WMCAAGNKSA-N
MW308.43 g/mol
LogP0.02
Rot. Bonds4

About (1S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide

(1S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide (PubChem CID 71251663) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is (1S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide.

Molecular Properties

Compound Name(1S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
PubChem CID71251663
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Name(1S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
SMILESCC(=O)N1CCN(CCN2C3CCC[C@@]2(C(N)=O)CC3)CC1
InChIInChI=1S/C16H28N4O2/c1-13(21)19-10-7-18(8-11-19)9-12-20-14-3-2-5-16(20,6-4-14)15(17)22/h14H,2-12H2,1H3,(H2,17,22)/t14?,16-/m0/s1
InChIKeyRBYCFTGDYMWDLH-WMCAAGNKSA-N
XLogP0.02
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?
The IUPAC name of (1S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide (CID 71251663) is (1S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide.
What is the SMILES notation for (1S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?
The canonical SMILES for (1S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide is CC(=O)N1CCN(CCN2C3CCC[C@@]2(C(N)=O)CC3)CC1.
What is the InChIKey of (1S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?
The InChIKey is RBYCFTGDYMWDLH-WMCAAGNKSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-13(21)19-10-7-18(8-11-19)9-12-20-14-3-2-5-16(20,6-4-14)15(17)22/h14H,2-12H2,1H3,(H2,17,22)/t14?,16-/m0/s1.
What are the key properties of (1S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?
(1S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide has a molecular weight of 308.43 g/mol, XLogP of 0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide is sourced from PubChem (CID 71251663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).