N-[(3aS,5R,6R,7aR)-2-(7-chloro-4-oxo-1H-quinoline-3-carbonyl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

C21H24ClN3O4 — CID 172674318

IUPACN-[(3aS,5R,6R,7aR)-2-(7-chloro-4-oxo-1H-quinoline-3-carbonyl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCO[C@@H]1C[C@H]2CN(C(=O)c3c[nH]c4cc(Cl)ccc4c3=O)C[C@H]2C[C@H]1NC(C)=O
InChIInChI=1S/C21H24ClN3O4/c1-11(26)24-18-5-12-9-25(10-13(12)6-19(18)29-2)21(28)16-8-23-17-7-14(22)3-4-15(17)20(16)27/h3-4,7-8,12-13,18-19H,5-6,9-10H2,1-2H3,(H,23,27)(H,24,26)/t12-,13+,18-,19-/m1/s1
InChIKeyJNVHDDHQROXVEX-JSVGYJQLSA-N
MW417.89 g/mol
LogP2.18
Rot. Bonds3

About N-[(3aS,5R,6R,7aR)-2-(7-chloro-4-oxo-1H-quinoline-3-carbonyl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

N-[(3aS,5R,6R,7aR)-2-(7-chloro-4-oxo-1H-quinoline-3-carbonyl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (PubChem CID 172674318) has the molecular formula C21H24ClN3O4 and a molecular weight of 417.89 g/mol. Its IUPAC name is N-[(3aS,5R,6R,7aR)-2-(7-chloro-4-oxo-1H-quinoline-3-carbonyl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,5R,6R,7aR)-2-(7-chloro-4-oxo-1H-quinoline-3-carbonyl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
PubChem CID172674318
Molecular FormulaC21H24ClN3O4
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC NameN-[(3aS,5R,6R,7aR)-2-(7-chloro-4-oxo-1H-quinoline-3-carbonyl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCO[C@@H]1C[C@H]2CN(C(=O)c3c[nH]c4cc(Cl)ccc4c3=O)C[C@H]2C[C@H]1NC(C)=O
InChIInChI=1S/C21H24ClN3O4/c1-11(26)24-18-5-12-9-25(10-13(12)6-19(18)29-2)21(28)16-8-23-17-7-14(22)3-4-15(17)20(16)27/h3-4,7-8,12-13,18-19H,5-6,9-10H2,1-2H3,(H,23,27)(H,24,26)/t12-,13+,18-,19-/m1/s1
InChIKeyJNVHDDHQROXVEX-JSVGYJQLSA-N
XLogP2.18
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3aS,5R,6R,7aR)-2-(7-chloro-4-oxo-1H-quinoline-3-carbonyl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide with MolForge

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Related Compounds

N-[(3aS,5R,6R,7aR)-2-(4-hydroxy-2-methylbenzoyl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172665207
7-chloro-3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-quinolin-4-one
CID 72847364
N-[(3aS,5R,6R,7aR)-2-[(2,5-dichlorophenyl)methyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172663078
7-chloro-4-oxo-1H-quinoline-3-carbonyl chloride
CID 54380984
7-chloro-3-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidine-1-carbonyl]-1H-quinolin-4-one
CID 155910672
7-chloro-3-[4-[(dimethylamino)methyl]-4-methoxypiperidine-1-carbonyl]-1H-quinolin-4-one;formic acid
CID 171317052
propan-2-yl 7-chloro-4-oxo-1H-quinoline-3-carboxylate
CID 76851313
7-chloro-3-[2-(1-methyltetrazol-5-yl)morpholine-4-carbonyl]-1H-quinolin-4-one
CID 163304992
7-chloro-3-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1H-quinolin-4-one
CID 163312786
7-chloro-3-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-quinolin-4-one
CID 70739458
N-[(3aS,5R,6R,7aR)-2-[3-fluoro-5-(trifluoromethyl)benzoyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172662794
(3'S,5'R)-1'-(6-chloro-1H-indole-3-carbonyl)-3',5'-dimethylspiro[2-benzofuran-3,4'-piperidine]-1-one
CID 59657713

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5R,6R,7aR)-2-(7-chloro-4-oxo-1H-quinoline-3-carbonyl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The IUPAC name of N-[(3aS,5R,6R,7aR)-2-(7-chloro-4-oxo-1H-quinoline-3-carbonyl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (CID 172674318) is N-[(3aS,5R,6R,7aR)-2-(7-chloro-4-oxo-1H-quinoline-3-carbonyl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.
What is the SMILES notation for N-[(3aS,5R,6R,7aR)-2-(7-chloro-4-oxo-1H-quinoline-3-carbonyl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The canonical SMILES for N-[(3aS,5R,6R,7aR)-2-(7-chloro-4-oxo-1H-quinoline-3-carbonyl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is CO[C@@H]1C[C@H]2CN(C(=O)c3c[nH]c4cc(Cl)ccc4c3=O)C[C@H]2C[C@H]1NC(C)=O.
What is the InChIKey of N-[(3aS,5R,6R,7aR)-2-(7-chloro-4-oxo-1H-quinoline-3-carbonyl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The InChIKey is JNVHDDHQROXVEX-JSVGYJQLSA-N. The full InChI is InChI=1S/C21H24ClN3O4/c1-11(26)24-18-5-12-9-25(10-13(12)6-19(18)29-2)21(28)16-8-23-17-7-14(22)3-4-15(17)20(16)27/h3-4,7-8,12-13,18-19H,5-6,9-10H2,1-2H3,(H,23,27)(H,24,26)/t12-,13+,18-,19-/m1/s1.
What are the key properties of N-[(3aS,5R,6R,7aR)-2-(7-chloro-4-oxo-1H-quinoline-3-carbonyl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
N-[(3aS,5R,6R,7aR)-2-(7-chloro-4-oxo-1H-quinoline-3-carbonyl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide has a molecular weight of 417.89 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5R,6R,7aR)-2-(7-chloro-4-oxo-1H-quinoline-3-carbonyl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is sourced from PubChem (CID 172674318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).