[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-[(1S,2R)-2-pyridin-3-ylcyclopropyl]methanone

C19H29N3O2 — CID 124824565

IUPAC[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-[(1S,2R)-2-pyridin-3-ylcyclopropyl]methanone
SMILESCC(C)(C)[C@H](O)CN1CCN(C(=O)[C@H]2C[C@H]2c2cccnc2)CC1
InChIInChI=1S/C19H29N3O2/c1-19(2,3)17(23)13-21-7-9-22(10-8-21)18(24)16-11-15(16)14-5-4-6-20-12-14/h4-6,12,15-17,23H,7-11,13H2,1-3H3/t15-,16-,17+/m0/s1
InChIKeyHHIFSHCZPPMMOG-YESZJQIVSA-N
MW331.46 g/mol
LogP1.74
Rot. Bonds4

About [4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-[(1S,2R)-2-pyridin-3-ylcyclopropyl]methanone

[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-[(1S,2R)-2-pyridin-3-ylcyclopropyl]methanone (PubChem CID 124824565) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is [4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-[(1S,2R)-2-pyridin-3-ylcyclopropyl]methanone.

Molecular Properties

Compound Name[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-[(1S,2R)-2-pyridin-3-ylcyclopropyl]methanone
PubChem CID124824565
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-[(1S,2R)-2-pyridin-3-ylcyclopropyl]methanone
SMILESCC(C)(C)[C@H](O)CN1CCN(C(=O)[C@H]2C[C@H]2c2cccnc2)CC1
InChIInChI=1S/C19H29N3O2/c1-19(2,3)17(23)13-21-7-9-22(10-8-21)18(24)16-11-15(16)14-5-4-6-20-12-14/h4-6,12,15-17,23H,7-11,13H2,1-3H3/t15-,16-,17+/m0/s1
InChIKeyHHIFSHCZPPMMOG-YESZJQIVSA-N
XLogP1.74
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-[(1S,2R)-2-pyridin-3-ylcyclopropyl]methanone with MolForge

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Related Compounds

1-(2-methylpiperidin-1-yl)-2-[4-[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 164633722
N-prop-2-ynyl-2-[4-[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]-1,4-diazepan-1-yl]acetamide
CID 96534401
1-[(1S,2S)-2-pyridin-3-ylcyclopropyl]propan-1-one
CID 138715755
[4-(morpholin-4-ylmethyl)piperidin-1-yl]-[(1S,2S)-2-pyridin-3-ylcyclopropyl]methanone
CID 97012499
[2-(3-chlorophenyl)cyclopropyl]-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 56779940
[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95337801
[4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S,2S)-2-(3-methylphenyl)cyclopropyl]methanone
CID 95613710
trans-methyl (1R,2R)-2-pyridin-3-ylcyclopropane-1-carboxylate
CID 118994202
[(3R,4R)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-[(1R,2S)-2-pyridin-3-ylcyclopropyl]methanone
CID 97026333
(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(1R,2R)-2-pyridin-3-ylcyclopropyl]methanone
CID 136582567
furan-2-yl-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]methanone
CID 95344609
[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-[(1R,2S)-2-pyridin-3-ylcyclopropyl]methanone
CID 95290618

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-[(1S,2R)-2-pyridin-3-ylcyclopropyl]methanone?
The IUPAC name of [4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-[(1S,2R)-2-pyridin-3-ylcyclopropyl]methanone (CID 124824565) is [4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-[(1S,2R)-2-pyridin-3-ylcyclopropyl]methanone.
What is the SMILES notation for [4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-[(1S,2R)-2-pyridin-3-ylcyclopropyl]methanone?
The canonical SMILES for [4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-[(1S,2R)-2-pyridin-3-ylcyclopropyl]methanone is CC(C)(C)[C@H](O)CN1CCN(C(=O)[C@H]2C[C@H]2c2cccnc2)CC1.
What is the InChIKey of [4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-[(1S,2R)-2-pyridin-3-ylcyclopropyl]methanone?
The InChIKey is HHIFSHCZPPMMOG-YESZJQIVSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-19(2,3)17(23)13-21-7-9-22(10-8-21)18(24)16-11-15(16)14-5-4-6-20-12-14/h4-6,12,15-17,23H,7-11,13H2,1-3H3/t15-,16-,17+/m0/s1.
What are the key properties of [4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-[(1S,2R)-2-pyridin-3-ylcyclopropyl]methanone?
[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-[(1S,2R)-2-pyridin-3-ylcyclopropyl]methanone has a molecular weight of 331.46 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-[(1S,2R)-2-pyridin-3-ylcyclopropyl]methanone is sourced from PubChem (CID 124824565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).