1-hydroxy-3-[1-[[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]propan-2-one

C23H32N4O3 — CID 21064601

IUPAC1-hydroxy-3-[1-[[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]propan-2-one
SMILESO=C(CO)CC1(Cc2nc(CCCc3ccc4c(n3)NCCC4)no2)CCCCC1
InChIInChI=1S/C23H32N4O3/c28-16-19(29)14-23(11-2-1-3-12-23)15-21-26-20(27-30-21)8-4-7-18-10-9-17-6-5-13-24-22(17)25-18/h9-10,28H,1-8,11-16H2,(H,24,25)
InChIKeyKBWXOYGFYQKLAW-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.44
Rot. Bonds9

About 1-hydroxy-3-[1-[[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]propan-2-one

1-hydroxy-3-[1-[[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]propan-2-one (PubChem CID 21064601) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 1-hydroxy-3-[1-[[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]propan-2-one.

Molecular Properties

Compound Name1-hydroxy-3-[1-[[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]propan-2-one
PubChem CID21064601
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name1-hydroxy-3-[1-[[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]propan-2-one
SMILESO=C(CO)CC1(Cc2nc(CCCc3ccc4c(n3)NCCC4)no2)CCCCC1
InChIInChI=1S/C23H32N4O3/c28-16-19(29)14-23(11-2-1-3-12-23)15-21-26-20(27-30-21)8-4-7-18-10-9-17-6-5-13-24-22(17)25-18/h9-10,28H,1-8,11-16H2,(H,24,25)
InChIKeyKBWXOYGFYQKLAW-UHFFFAOYSA-N
XLogP3.44
TPSA101.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(furan-3-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid
CID 59988875
3-(4-phenylphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid
CID 10481750
3-(3-bromophenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid
CID 10483708
4-phenyl-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid
CID 10279630
(2,2,2-trifluoroacetyl) 3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate
CID 87443410
4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;trihydrochloride
CID 169448886
3-(3-benzoyloxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid
CID 137350753
4-phenyl-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid
CID 10279629
(2,2,2-trifluoroacetyl) 3-(3,4-dimethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate
CID 87443793
2-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)ethanol
CID 21054357
2,2-difluoropropanoic acid;3-(4-phenylmethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid
CID 142918018
lithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;1,1-difluoroethane;(2S)-2-methylbutanoic acid
CID 153342598

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-[1-[[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]propan-2-one?
The IUPAC name of 1-hydroxy-3-[1-[[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]propan-2-one (CID 21064601) is 1-hydroxy-3-[1-[[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]propan-2-one.
What is the SMILES notation for 1-hydroxy-3-[1-[[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]propan-2-one?
The canonical SMILES for 1-hydroxy-3-[1-[[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]propan-2-one is O=C(CO)CC1(Cc2nc(CCCc3ccc4c(n3)NCCC4)no2)CCCCC1.
What is the InChIKey of 1-hydroxy-3-[1-[[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]propan-2-one?
The InChIKey is KBWXOYGFYQKLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c28-16-19(29)14-23(11-2-1-3-12-23)15-21-26-20(27-30-21)8-4-7-18-10-9-17-6-5-13-24-22(17)25-18/h9-10,28H,1-8,11-16H2,(H,24,25).
What are the key properties of 1-hydroxy-3-[1-[[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]propan-2-one?
1-hydroxy-3-[1-[[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]propan-2-one has a molecular weight of 412.53 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-[1-[[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]propan-2-one is sourced from PubChem (CID 21064601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).