1-[5-cyclopropyl-4-(cyclopropylmethoxy)-2-pyridinyl]-4-hydroxy-5,5-dimethylhexan-1-one

C20H29NO3 — CID 162245441

IUPAC1-[5-cyclopropyl-4-(cyclopropylmethoxy)-2-pyridinyl]-4-hydroxy-5,5-dimethylhexan-1-one
SMILESCC(C)(C)C(O)CCC(=O)c1cc(OCC2CC2)c(C2CC2)cn1
InChIInChI=1S/C20H29NO3/c1-20(2,3)19(23)9-8-17(22)16-10-18(24-12-13-4-5-13)15(11-21-16)14-6-7-14/h10-11,13-14,19,23H,4-9,12H2,1-3H3
InChIKeyZXGUNZGRKPRXOV-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.12
Rot. Bonds8

About 1-[5-cyclopropyl-4-(cyclopropylmethoxy)-2-pyridinyl]-4-hydroxy-5,5-dimethylhexan-1-one

1-[5-cyclopropyl-4-(cyclopropylmethoxy)-2-pyridinyl]-4-hydroxy-5,5-dimethylhexan-1-one (PubChem CID 162245441) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[5-cyclopropyl-4-(cyclopropylmethoxy)-2-pyridinyl]-4-hydroxy-5,5-dimethylhexan-1-one.

Molecular Properties

Compound Name1-[5-cyclopropyl-4-(cyclopropylmethoxy)-2-pyridinyl]-4-hydroxy-5,5-dimethylhexan-1-one
PubChem CID162245441
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name1-[5-cyclopropyl-4-(cyclopropylmethoxy)-2-pyridinyl]-4-hydroxy-5,5-dimethylhexan-1-one
SMILESCC(C)(C)C(O)CCC(=O)c1cc(OCC2CC2)c(C2CC2)cn1
InChIInChI=1S/C20H29NO3/c1-20(2,3)19(23)9-8-17(22)16-10-18(24-12-13-4-5-13)15(11-21-16)14-6-7-14/h10-11,13-14,19,23H,4-9,12H2,1-3H3
InChIKeyZXGUNZGRKPRXOV-UHFFFAOYSA-N
XLogP4.12
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-cyclopropyl-4-(cyclopropylmethoxy)-2-pyridinyl]-3-(1-hydroxycyclopentyl)propan-1-one
CID 161396789
tert-butyl 2-(cyclopropylmethyl)-4-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 158986571
5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;2-methylpropan-2-amine
CID 158536635
1-(azetidin-1-yl)-2-tert-butyl-4-[5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]butane-1,4-dione
CID 157413919
3-tert-butyl-5-[5-cyclopropyl-4-(cyclopropylmethoxy)-2-pyridinyl]-1,2,4-oxadiazole
CID 86275941
N-tert-butyl-5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 90204122
5-cyclopropyl-N-[(1R)-2,2-dimethyl-1-(1-methyltetrazol-5-yl)propyl]-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 118539973
[5-(cyclopropylmethoxy)-4-methoxy-2-pyridinyl]-[4-[4-methoxy-6-(methylamino)-3-pyridinyl]piperidin-1-yl]methanone
CID 176715559
4-cyclopropyl-3-(cyclopropylmethoxy)-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-yl]benzamide
CID 129216377
2-[2-(cyclopropylmethoxy)-5-methylphenyl]-2-hydroxyacetic acid
CID 117344706
N-(1-cyano-2,2-dimethylpropyl)-5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-2-carboxamide
CID 90214975
N-[1-(3-amino-1H-pyrazol-5-yl)-2,2-dimethylpropyl]-5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 141483720

Frequently Asked Questions

What is the IUPAC name of 1-[5-cyclopropyl-4-(cyclopropylmethoxy)-2-pyridinyl]-4-hydroxy-5,5-dimethylhexan-1-one?
The IUPAC name of 1-[5-cyclopropyl-4-(cyclopropylmethoxy)-2-pyridinyl]-4-hydroxy-5,5-dimethylhexan-1-one (CID 162245441) is 1-[5-cyclopropyl-4-(cyclopropylmethoxy)-2-pyridinyl]-4-hydroxy-5,5-dimethylhexan-1-one.
What is the SMILES notation for 1-[5-cyclopropyl-4-(cyclopropylmethoxy)-2-pyridinyl]-4-hydroxy-5,5-dimethylhexan-1-one?
The canonical SMILES for 1-[5-cyclopropyl-4-(cyclopropylmethoxy)-2-pyridinyl]-4-hydroxy-5,5-dimethylhexan-1-one is CC(C)(C)C(O)CCC(=O)c1cc(OCC2CC2)c(C2CC2)cn1.
What is the InChIKey of 1-[5-cyclopropyl-4-(cyclopropylmethoxy)-2-pyridinyl]-4-hydroxy-5,5-dimethylhexan-1-one?
The InChIKey is ZXGUNZGRKPRXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-20(2,3)19(23)9-8-17(22)16-10-18(24-12-13-4-5-13)15(11-21-16)14-6-7-14/h10-11,13-14,19,23H,4-9,12H2,1-3H3.
What are the key properties of 1-[5-cyclopropyl-4-(cyclopropylmethoxy)-2-pyridinyl]-4-hydroxy-5,5-dimethylhexan-1-one?
1-[5-cyclopropyl-4-(cyclopropylmethoxy)-2-pyridinyl]-4-hydroxy-5,5-dimethylhexan-1-one has a molecular weight of 331.46 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-cyclopropyl-4-(cyclopropylmethoxy)-2-pyridinyl]-4-hydroxy-5,5-dimethylhexan-1-one is sourced from PubChem (CID 162245441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).