(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-pyrrolidin-1-ylphenyl)methanone

C19H26N2O3 — CID 156607712

IUPAC(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-pyrrolidin-1-ylphenyl)methanone
SMILESO=C(c1ccccc1N1CCCC1)N1CC2CC(O)C(O)CC2C1
InChIInChI=1S/C19H26N2O3/c22-17-9-13-11-21(12-14(13)10-18(17)23)19(24)15-5-1-2-6-16(15)20-7-3-4-8-20/h1-2,5-6,13-14,17-18,22-23H,3-4,7-12H2
InChIKeyZSIWKHGNQHCHHN-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.49
Rot. Bonds2

About (5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-pyrrolidin-1-ylphenyl)methanone

(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-pyrrolidin-1-ylphenyl)methanone (PubChem CID 156607712) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is (5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-pyrrolidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-pyrrolidin-1-ylphenyl)methanone
PubChem CID156607712
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-pyrrolidin-1-ylphenyl)methanone
SMILESO=C(c1ccccc1N1CCCC1)N1CC2CC(O)C(O)CC2C1
InChIInChI=1S/C19H26N2O3/c22-17-9-13-11-21(12-14(13)10-18(17)23)19(24)15-5-1-2-6-16(15)20-7-3-4-8-20/h1-2,5-6,13-14,17-18,22-23H,3-4,7-12H2
InChIKeyZSIWKHGNQHCHHN-UHFFFAOYSA-N
XLogP1.49
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-pyrrolidin-1-ylbenzoyl chloride
CID 140507858
(2-pyrrolidin-1-ylphenyl)-thiomorpholin-4-ylmethanone
CID 168513754
(2-pyrrolidin-1-ylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 68839610
2-(3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
CID 83819594
2-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]benzoic acid
CID 107214692
(3-aminoazepan-1-yl)-(2-morpholin-4-ylphenyl)methanone
CID 70747258
2,3-dihydroindol-1-yl-(2-pyrrolidin-1-ylphenyl)methanone
CID 168513032
[(3aR,5R,6R,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-phenylmethoxyphenyl)methanone
CID 133114354
(3R)-1-(2-morpholin-4-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125148963
(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-[4-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]methanone
CID 135144580
[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3-methylphenyl)phenyl]methanone
CID 86286591
1-(2-carboxyphenyl)piperidine-3-carboxylic acid
CID 82537818

Frequently Asked Questions

What is the IUPAC name of (5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-pyrrolidin-1-ylphenyl)methanone?
The IUPAC name of (5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-pyrrolidin-1-ylphenyl)methanone (CID 156607712) is (5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-pyrrolidin-1-ylphenyl)methanone.
What is the SMILES notation for (5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-pyrrolidin-1-ylphenyl)methanone?
The canonical SMILES for (5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-pyrrolidin-1-ylphenyl)methanone is O=C(c1ccccc1N1CCCC1)N1CC2CC(O)C(O)CC2C1.
What is the InChIKey of (5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-pyrrolidin-1-ylphenyl)methanone?
The InChIKey is ZSIWKHGNQHCHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c22-17-9-13-11-21(12-14(13)10-18(17)23)19(24)15-5-1-2-6-16(15)20-7-3-4-8-20/h1-2,5-6,13-14,17-18,22-23H,3-4,7-12H2.
What are the key properties of (5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-pyrrolidin-1-ylphenyl)methanone?
(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-pyrrolidin-1-ylphenyl)methanone has a molecular weight of 330.43 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-pyrrolidin-1-ylphenyl)methanone is sourced from PubChem (CID 156607712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).