1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]propan-1-one

C18H28N2O3 — CID 98761551

IUPAC1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]propan-1-one
SMILESC[C@H](O)CN1CCN(C(=O)CCc2ccc([C@@H]3C[C@@H]3C)o2)CC1
InChIInChI=1S/C18H28N2O3/c1-13-11-16(13)17-5-3-15(23-17)4-6-18(22)20-9-7-19(8-10-20)12-14(2)21/h3,5,13-14,16,21H,4,6-12H2,1-2H3/t13-,14-,16+/m0/s1
InChIKeyNXSDLKDNNJMXPN-OFQRWUPVSA-N
MW320.43 g/mol
LogP1.86
Rot. Bonds6

About 1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]propan-1-one

1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]propan-1-one (PubChem CID 98761551) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]propan-1-one
PubChem CID98761551
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]propan-1-one
SMILESC[C@H](O)CN1CCN(C(=O)CCc2ccc([C@@H]3C[C@@H]3C)o2)CC1
InChIInChI=1S/C18H28N2O3/c1-13-11-16(13)17-5-3-15(23-17)4-6-18(22)20-9-7-19(8-10-20)12-14(2)21/h3,5,13-14,16,21H,4,6-12H2,1-2H3/t13-,14-,16+/m0/s1
InChIKeyNXSDLKDNNJMXPN-OFQRWUPVSA-N
XLogP1.86
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 94472444
3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 94029312
3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 94120307
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one
CID 71942741
3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one
CID 95352466
3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]-1-[(2R)-2-methylpiperidin-1-yl]propan-1-one
CID 124811218
1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one
CID 71927931
1-[1-[3-[5-(2-methylcyclopropyl)furan-2-yl]propanoyl]piperidin-4-yl]imidazolidin-2-one
CID 56816833
1-[1-[3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]propanoyl]piperidin-4-yl]imidazolidin-2-one
CID 94628029
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one
CID 55447919
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one
CID 55445981
1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]propan-1-one
CID 95289388

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]propan-1-one?
The IUPAC name of 1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]propan-1-one (CID 98761551) is 1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]propan-1-one.
What is the SMILES notation for 1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]propan-1-one?
The canonical SMILES for 1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]propan-1-one is C[C@H](O)CN1CCN(C(=O)CCc2ccc([C@@H]3C[C@@H]3C)o2)CC1.
What is the InChIKey of 1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]propan-1-one?
The InChIKey is NXSDLKDNNJMXPN-OFQRWUPVSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-13-11-16(13)17-5-3-15(23-17)4-6-18(22)20-9-7-19(8-10-20)12-14(2)21/h3,5,13-14,16,21H,4,6-12H2,1-2H3/t13-,14-,16+/m0/s1.
What are the key properties of 1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]propan-1-one?
1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]propan-1-one has a molecular weight of 320.43 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]propan-1-one is sourced from PubChem (CID 98761551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).