3,3-dimethyl-1-(2-piperazin-1-yl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)butan-1-one

C18H28N4O — CID 170947731

IUPAC3,3-dimethyl-1-(2-piperazin-1-yl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)butan-1-one
SMILESCC(C)(C)CC(=O)N1CCc2nc(N3CCNCC3)ccc2C1
InChIInChI=1S/C18H28N4O/c1-18(2,3)12-17(23)22-9-6-15-14(13-22)4-5-16(20-15)21-10-7-19-8-11-21/h4-5,19H,6-13H2,1-3H3
InChIKeyGYDCTLLXQVSVNQ-UHFFFAOYSA-N
MW316.45 g/mol
LogP1.81
Rot. Bonds2

About 3,3-dimethyl-1-(2-piperazin-1-yl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)butan-1-one

3,3-dimethyl-1-(2-piperazin-1-yl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)butan-1-one (PubChem CID 170947731) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-piperazin-1-yl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-piperazin-1-yl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)butan-1-one
PubChem CID170947731
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name3,3-dimethyl-1-(2-piperazin-1-yl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)butan-1-one
SMILESCC(C)(C)CC(=O)N1CCc2nc(N3CCNCC3)ccc2C1
InChIInChI=1S/C18H28N4O/c1-18(2,3)12-17(23)22-9-6-15-14(13-22)4-5-16(20-15)21-10-7-19-8-11-21/h4-5,19H,6-13H2,1-3H3
InChIKeyGYDCTLLXQVSVNQ-UHFFFAOYSA-N
XLogP1.81
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2-piperazin-1-yl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)butan-1-one?
The IUPAC name of 3,3-dimethyl-1-(2-piperazin-1-yl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)butan-1-one (CID 170947731) is 3,3-dimethyl-1-(2-piperazin-1-yl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-(2-piperazin-1-yl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-(2-piperazin-1-yl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)butan-1-one is CC(C)(C)CC(=O)N1CCc2nc(N3CCNCC3)ccc2C1.
What is the InChIKey of 3,3-dimethyl-1-(2-piperazin-1-yl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)butan-1-one?
The InChIKey is GYDCTLLXQVSVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-18(2,3)12-17(23)22-9-6-15-14(13-22)4-5-16(20-15)21-10-7-19-8-11-21/h4-5,19H,6-13H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-(2-piperazin-1-yl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)butan-1-one?
3,3-dimethyl-1-(2-piperazin-1-yl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)butan-1-one has a molecular weight of 316.45 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2-piperazin-1-yl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)butan-1-one is sourced from PubChem (CID 170947731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).