4-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-methyl-1H-quinolin-2-one

C22H29N3O3 — CID 172656090

IUPAC4-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-methyl-1H-quinolin-2-one
SMILESCO[C@@H]1C[C@H]2CN(C(=O)c3cc(=O)[nH]c4ccc(C)cc34)C[C@H]2C[C@H]1N(C)C
InChIInChI=1S/C22H29N3O3/c1-13-5-6-18-16(7-13)17(10-21(26)23-18)22(27)25-11-14-8-19(24(2)3)20(28-4)9-15(14)12-25/h5-7,10,14-15,19-20H,8-9,11-12H2,1-4H3,(H,23,26)/t14-,15+,19-,20-/m1/s1
InChIKeyFZRAZEPGFJXERA-HRYATBACSA-N
MW383.49 g/mol
LogP2.26
Rot. Bonds3

About 4-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-methyl-1H-quinolin-2-one

4-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-methyl-1H-quinolin-2-one (PubChem CID 172656090) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 4-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-methyl-1H-quinolin-2-one
PubChem CID172656090
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name4-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-methyl-1H-quinolin-2-one
SMILESCO[C@@H]1C[C@H]2CN(C(=O)c3cc(=O)[nH]c4ccc(C)cc34)C[C@H]2C[C@H]1N(C)C
InChIInChI=1S/C22H29N3O3/c1-13-5-6-18-16(7-13)17(10-21(26)23-18)22(27)25-11-14-8-19(24(2)3)20(28-4)9-15(14)12-25/h5-7,10,14-15,19-20H,8-9,11-12H2,1-4H3,(H,23,26)/t14-,15+,19-,20-/m1/s1
InChIKeyFZRAZEPGFJXERA-HRYATBACSA-N
XLogP2.26
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-methyl-1H-quinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 4-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-methyl-1H-quinolin-2-one (CID 172656090) is 4-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 4-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 4-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-methyl-1H-quinolin-2-one is CO[C@@H]1C[C@H]2CN(C(=O)c3cc(=O)[nH]c4ccc(C)cc34)C[C@H]2C[C@H]1N(C)C.
What is the InChIKey of 4-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is FZRAZEPGFJXERA-HRYATBACSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-13-5-6-18-16(7-13)17(10-21(26)23-18)22(27)25-11-14-8-19(24(2)3)20(28-4)9-15(14)12-25/h5-7,10,14-15,19-20H,8-9,11-12H2,1-4H3,(H,23,26)/t14-,15+,19-,20-/m1/s1.
What are the key properties of 4-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-methyl-1H-quinolin-2-one?
4-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 383.49 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 172656090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).