3-(1-hydroxypropyl)-1'-[(1S,2S)-2-methylcyclopropanecarbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one

C21H27NO4 — CID 178145174

IUPAC3-(1-hydroxypropyl)-1'-[(1S,2S)-2-methylcyclopropanecarbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCCC(O)C1C(=O)c2ccccc2OC12CCN(C(=O)[C@H]1C[C@@H]1C)CC2
InChIInChI=1S/C21H27NO4/c1-3-16(23)18-19(24)14-6-4-5-7-17(14)26-21(18)8-10-22(11-9-21)20(25)15-12-13(15)2/h4-7,13,15-16,18,23H,3,8-12H2,1-2H3/t13-,15-,16?,18?/m0/s1
InChIKeyKRASASHPRRIGGD-JOESUNBWSA-N
MW357.45 g/mol
LogP2.67
Rot. Bonds3

About 3-(1-hydroxypropyl)-1'-[(1S,2S)-2-methylcyclopropanecarbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one

3-(1-hydroxypropyl)-1'-[(1S,2S)-2-methylcyclopropanecarbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 178145174) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is 3-(1-hydroxypropyl)-1'-[(1S,2S)-2-methylcyclopropanecarbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name3-(1-hydroxypropyl)-1'-[(1S,2S)-2-methylcyclopropanecarbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID178145174
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name3-(1-hydroxypropyl)-1'-[(1S,2S)-2-methylcyclopropanecarbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCCC(O)C1C(=O)c2ccccc2OC12CCN(C(=O)[C@H]1C[C@@H]1C)CC2
InChIInChI=1S/C21H27NO4/c1-3-16(23)18-19(24)14-6-4-5-7-17(14)26-21(18)8-10-22(11-9-21)20(25)15-12-13(15)2/h4-7,13,15-16,18,23H,3,8-12H2,1-2H3/t13-,15-,16?,18?/m0/s1
InChIKeyKRASASHPRRIGGD-JOESUNBWSA-N
XLogP2.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxypropyl)-1'-[(1S,2S)-2-methylcyclopropanecarbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 3-(1-hydroxypropyl)-1'-[(1S,2S)-2-methylcyclopropanecarbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 178145174) is 3-(1-hydroxypropyl)-1'-[(1S,2S)-2-methylcyclopropanecarbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 3-(1-hydroxypropyl)-1'-[(1S,2S)-2-methylcyclopropanecarbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 3-(1-hydroxypropyl)-1'-[(1S,2S)-2-methylcyclopropanecarbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one is CCC(O)C1C(=O)c2ccccc2OC12CCN(C(=O)[C@H]1C[C@@H]1C)CC2.
What is the InChIKey of 3-(1-hydroxypropyl)-1'-[(1S,2S)-2-methylcyclopropanecarbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is KRASASHPRRIGGD-JOESUNBWSA-N. The full InChI is InChI=1S/C21H27NO4/c1-3-16(23)18-19(24)14-6-4-5-7-17(14)26-21(18)8-10-22(11-9-21)20(25)15-12-13(15)2/h4-7,13,15-16,18,23H,3,8-12H2,1-2H3/t13-,15-,16?,18?/m0/s1.
What are the key properties of 3-(1-hydroxypropyl)-1'-[(1S,2S)-2-methylcyclopropanecarbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
3-(1-hydroxypropyl)-1'-[(1S,2S)-2-methylcyclopropanecarbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 357.45 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxypropyl)-1'-[(1S,2S)-2-methylcyclopropanecarbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 178145174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).