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

C20H29N3O3 — CID 172659470

IUPAC2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one
SMILESCc1c(C(=O)N2C[C@H]3C[C@@H](N(C)C)[C@H](O)C[C@H]3C2)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C20H29N3O3/c1-11-18-14(5-4-6-16(18)24)21-19(11)20(26)23-9-12-7-15(22(2)3)17(25)8-13(12)10-23/h12-13,15,17,21,25H,4-10H2,1-3H3/t12-,13+,15-,17-/m1/s1
InChIKeyHILQYFGBXFNJGL-IARIHHJXSA-N
MW359.47 g/mol
LogP1.62
Rot. Bonds2

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

2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one (PubChem CID 172659470) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one.

Molecular Properties

Compound Name2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one
PubChem CID172659470
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one
SMILESCc1c(C(=O)N2C[C@H]3C[C@@H](N(C)C)[C@H](O)C[C@H]3C2)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C20H29N3O3/c1-11-18-14(5-4-6-16(18)24)21-19(11)20(26)23-9-12-7-15(22(2)3)17(25)8-13(12)10-23/h12-13,15,17,21,25H,4-10H2,1-3H3/t12-,13+,15-,17-/m1/s1
InChIKeyHILQYFGBXFNJGL-IARIHHJXSA-N
XLogP1.62
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one?
The IUPAC name of 2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one (CID 172659470) is 2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one.
What is the SMILES notation for 2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one?
The canonical SMILES for 2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one is Cc1c(C(=O)N2C[C@H]3C[C@@H](N(C)C)[C@H](O)C[C@H]3C2)[nH]c2c1C(=O)CCC2.
What is the InChIKey of 2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one?
The InChIKey is HILQYFGBXFNJGL-IARIHHJXSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-11-18-14(5-4-6-16(18)24)21-19(11)20(26)23-9-12-7-15(22(2)3)17(25)8-13(12)10-23/h12-13,15,17,21,25H,4-10H2,1-3H3/t12-,13+,15-,17-/m1/s1.
What are the key properties of 2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one?
2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one has a molecular weight of 359.47 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one is sourced from PubChem (CID 172659470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).