3-[[[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]methyl]-7-chloro-1H-quinolin-2-one

C21H28ClN3O — CID 135109757

IUPAC3-[[[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]methyl]-7-chloro-1H-quinolin-2-one
SMILESCN(C)C1C[C@@H]2CC(N(C)Cc3cc4ccc(Cl)cc4[nH]c3=O)C[C@@H]2C1
InChIInChI=1S/C21H28ClN3O/c1-24(2)18-7-14-9-19(10-15(14)8-18)25(3)12-16-6-13-4-5-17(22)11-20(13)23-21(16)26/h4-6,11,14-15,18-19H,7-10,12H2,1-3H3,(H,23,26)/t14-,15+,18?,19?
InChIKeyYIULBHTVFGNOEN-MYMYQCDVSA-N
MW373.93 g/mol
LogP3.73
Rot. Bonds4

About 3-[[[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]methyl]-7-chloro-1H-quinolin-2-one

3-[[[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]methyl]-7-chloro-1H-quinolin-2-one (PubChem CID 135109757) has the molecular formula C21H28ClN3O and a molecular weight of 373.93 g/mol. Its IUPAC name is 3-[[[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]methyl]-7-chloro-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]methyl]-7-chloro-1H-quinolin-2-one
PubChem CID135109757
Molecular FormulaC21H28ClN3O
Molecular Weight373.93 g/mol
Exact Mass373.19
IUPAC Name3-[[[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]methyl]-7-chloro-1H-quinolin-2-one
SMILESCN(C)C1C[C@@H]2CC(N(C)Cc3cc4ccc(Cl)cc4[nH]c3=O)C[C@@H]2C1
InChIInChI=1S/C21H28ClN3O/c1-24(2)18-7-14-9-19(10-15(14)8-18)25(3)12-16-6-13-4-5-17(22)11-20(13)23-21(16)26/h4-6,11,14-15,18-19H,7-10,12H2,1-3H3,(H,23,26)/t14-,15+,18?,19?
InChIKeyYIULBHTVFGNOEN-MYMYQCDVSA-N
XLogP3.73
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.93
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]methyl]-7-chloro-1H-quinolin-2-one with MolForge

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Related Compounds

7-chloro-3-[[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 95388340
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CID 95197872
7-chloro-3-[[ethyl-[(1-ethylpyrazol-4-yl)methyl]amino]methyl]-1H-quinolin-2-one
CID 131949565
N-tert-butyl-4-chloro-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzamide
CID 1397603
3-(4-chlorophenyl)-1-cyclohexyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 1430768
4-chloro-N-cyclopentyl-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 3366760
3-chloro-N-cyclopropyl-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzamide
CID 1457677
7-chloro-3-[(7-chloro-2-oxo-1H-quinolin-3-yl)sulfonylmethylsulfonyl]-1H-quinolin-2-one
CID 87164630
N-methyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]acetamide
CID 930563
7-chloro-1H-1-benzazepine-2,3-dione
CID 175535204
(3aR,6aS)-5-N-[(2,3-dimethylphenyl)methyl]-2-N,2-N,5-N-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine
CID 135099440
7-chloro-3-piperidin-4-yl-1H-quinolin-2-one
CID 53427784

Frequently Asked Questions

What is the IUPAC name of 3-[[[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]methyl]-7-chloro-1H-quinolin-2-one?
The IUPAC name of 3-[[[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]methyl]-7-chloro-1H-quinolin-2-one (CID 135109757) is 3-[[[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]methyl]-7-chloro-1H-quinolin-2-one.
What is the SMILES notation for 3-[[[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]methyl]-7-chloro-1H-quinolin-2-one?
The canonical SMILES for 3-[[[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]methyl]-7-chloro-1H-quinolin-2-one is CN(C)C1C[C@@H]2CC(N(C)Cc3cc4ccc(Cl)cc4[nH]c3=O)C[C@@H]2C1.
What is the InChIKey of 3-[[[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]methyl]-7-chloro-1H-quinolin-2-one?
The InChIKey is YIULBHTVFGNOEN-MYMYQCDVSA-N. The full InChI is InChI=1S/C21H28ClN3O/c1-24(2)18-7-14-9-19(10-15(14)8-18)25(3)12-16-6-13-4-5-17(22)11-20(13)23-21(16)26/h4-6,11,14-15,18-19H,7-10,12H2,1-3H3,(H,23,26)/t14-,15+,18?,19?.
What are the key properties of 3-[[[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]methyl]-7-chloro-1H-quinolin-2-one?
3-[[[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]methyl]-7-chloro-1H-quinolin-2-one has a molecular weight of 373.93 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]methyl]-7-chloro-1H-quinolin-2-one is sourced from PubChem (CID 135109757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).