3-(3-azaspiro[5.5]undecan-9-ylamino)-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one

C20H38N4O — CID 56705049

IUPAC3-(3-azaspiro[5.5]undecan-9-ylamino)-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one
SMILESCC(C)N1CCN(C(=O)CCNC2CCC3(CCNCC3)CC2)CC1
InChIInChI=1S/C20H38N4O/c1-17(2)23-13-15-24(16-14-23)19(25)5-10-22-18-3-6-20(7-4-18)8-11-21-12-9-20/h17-18,21-22H,3-16H2,1-2H3
InChIKeyGSPPXHWMKHKKAU-UHFFFAOYSA-N
MW350.55 g/mol
LogP1.83
Rot. Bonds5

About 3-(3-azaspiro[5.5]undecan-9-ylamino)-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one

3-(3-azaspiro[5.5]undecan-9-ylamino)-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 56705049) has the molecular formula C20H38N4O and a molecular weight of 350.55 g/mol. Its IUPAC name is 3-(3-azaspiro[5.5]undecan-9-ylamino)-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(3-azaspiro[5.5]undecan-9-ylamino)-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one
PubChem CID56705049
Molecular FormulaC20H38N4O
Molecular Weight350.55 g/mol
Exact Mass350.30
IUPAC Name3-(3-azaspiro[5.5]undecan-9-ylamino)-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one
SMILESCC(C)N1CCN(C(=O)CCNC2CCC3(CCNCC3)CC2)CC1
InChIInChI=1S/C20H38N4O/c1-17(2)23-13-15-24(16-14-23)19(25)5-10-22-18-3-6-20(7-4-18)8-11-21-12-9-20/h17-18,21-22H,3-16H2,1-2H3
InChIKeyGSPPXHWMKHKKAU-UHFFFAOYSA-N
XLogP1.83
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.55
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-azaspiro[5.5]undecan-9-ylamino)-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(3-azaspiro[5.5]undecan-9-ylamino)-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one (CID 56705049) is 3-(3-azaspiro[5.5]undecan-9-ylamino)-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(3-azaspiro[5.5]undecan-9-ylamino)-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(3-azaspiro[5.5]undecan-9-ylamino)-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one is CC(C)N1CCN(C(=O)CCNC2CCC3(CCNCC3)CC2)CC1.
What is the InChIKey of 3-(3-azaspiro[5.5]undecan-9-ylamino)-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is GSPPXHWMKHKKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O/c1-17(2)23-13-15-24(16-14-23)19(25)5-10-22-18-3-6-20(7-4-18)8-11-21-12-9-20/h17-18,21-22H,3-16H2,1-2H3.
What are the key properties of 3-(3-azaspiro[5.5]undecan-9-ylamino)-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one?
3-(3-azaspiro[5.5]undecan-9-ylamino)-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 350.55 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-azaspiro[5.5]undecan-9-ylamino)-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 56705049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).