3-[[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-7-methyl-1H-quinolin-2-one

C19H22N2O — CID 56748014

IUPAC3-[[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-7-methyl-1H-quinolin-2-one
SMILESCc1ccc2cc(CN3C[C@H]4CC=CC[C@H]4C3)c(=O)[nH]c2c1
InChIInChI=1S/C19H22N2O/c1-13-6-7-14-9-17(19(22)20-18(14)8-13)12-21-10-15-4-2-3-5-16(15)11-21/h2-3,6-9,15-16H,4-5,10-12H2,1H3,(H,20,22)/t15-,16+
InChIKeyAARQVCFRNHAZFB-IYBDPMFKSA-N
MW294.40 g/mol
LogP3.23
Rot. Bonds2

About 3-[[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-7-methyl-1H-quinolin-2-one

3-[[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 56748014) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is 3-[[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-7-methyl-1H-quinolin-2-one
PubChem CID56748014
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name3-[[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-7-methyl-1H-quinolin-2-one
SMILESCc1ccc2cc(CN3C[C@H]4CC=CC[C@H]4C3)c(=O)[nH]c2c1
InChIInChI=1S/C19H22N2O/c1-13-6-7-14-9-17(19(22)20-18(14)8-13)12-21-10-15-4-2-3-5-16(15)11-21/h2-3,6-9,15-16H,4-5,10-12H2,1H3,(H,20,22)/t15-,16+
InChIKeyAARQVCFRNHAZFB-IYBDPMFKSA-N
XLogP3.23
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 56747678
7-methyl-3-[[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]-1H-quinolin-2-one
CID 56751376
3-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 95221791
7-methyl-3-[[(3S)-3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl]-1H-quinolin-2-one
CID 95551835
3-[[3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 156611385
N-[[1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidin-3-yl]methyl]acetamide
CID 56709700
3-[(cyclopentylamino)methyl]-7-methyl-1H-quinolin-2-one
CID 863818
3-[(4-benzoylpiperazin-1-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 110363111
7-methyl-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)-1H-quinolin-2-one
CID 56720957
4-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-propylpiperazine-1-carboxamide
CID 110363142
7-methyl-3-(methylaminomethyl)-1H-quinolin-2-one
CID 664663
phenyl 4-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperazine-1-carboxylate
CID 110363139

Frequently Asked Questions

What is the IUPAC name of 3-[[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-7-methyl-1H-quinolin-2-one (CID 56748014) is 3-[[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-7-methyl-1H-quinolin-2-one is Cc1ccc2cc(CN3C[C@H]4CC=CC[C@H]4C3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-7-methyl-1H-quinolin-2-one?
The InChIKey is AARQVCFRNHAZFB-IYBDPMFKSA-N. The full InChI is InChI=1S/C19H22N2O/c1-13-6-7-14-9-17(19(22)20-18(14)8-13)12-21-10-15-4-2-3-5-16(15)11-21/h2-3,6-9,15-16H,4-5,10-12H2,1H3,(H,20,22)/t15-,16+.
What are the key properties of 3-[[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-7-methyl-1H-quinolin-2-one?
3-[[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 294.40 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 56748014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).