1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-(3-methoxyquinoxalin-2-yl)propan-1-one

C22H29N3O3 — CID 135106634

IUPAC1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-(3-methoxyquinoxalin-2-yl)propan-1-one
SMILESCC[C@@]1(O)CCC[C@@H]2CN(C(=O)CCc3nc4ccccc4nc3OC)C[C@@H]21
InChIInChI=1S/C22H29N3O3/c1-3-22(27)12-6-7-15-13-25(14-16(15)22)20(26)11-10-19-21(28-2)24-18-9-5-4-8-17(18)23-19/h4-5,8-9,15-16,27H,3,6-7,10-14H2,1-2H3/t15-,16+,22-/m1/s1
InChIKeyKXIZYQHHYNXCCL-ZMPRRUGASA-N
MW383.49 g/mol
LogP2.97
Rot. Bonds5

About 1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-(3-methoxyquinoxalin-2-yl)propan-1-one

1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-(3-methoxyquinoxalin-2-yl)propan-1-one (PubChem CID 135106634) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-(3-methoxyquinoxalin-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-(3-methoxyquinoxalin-2-yl)propan-1-one
PubChem CID135106634
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-(3-methoxyquinoxalin-2-yl)propan-1-one
SMILESCC[C@@]1(O)CCC[C@@H]2CN(C(=O)CCc3nc4ccccc4nc3OC)C[C@@H]21
InChIInChI=1S/C22H29N3O3/c1-3-22(27)12-6-7-15-13-25(14-16(15)22)20(26)11-10-19-21(28-2)24-18-9-5-4-8-17(18)23-19/h4-5,8-9,15-16,27H,3,6-7,10-14H2,1-2H3/t15-,16+,22-/m1/s1
InChIKeyKXIZYQHHYNXCCL-ZMPRRUGASA-N
XLogP2.97
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-(3-methoxyquinoxalin-2-yl)propan-1-one with MolForge

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Related Compounds

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CID 6461182
3-(3-methoxyquinoxalin-2-yl)-1-[(3S)-3-phenylpyrrolidin-1-yl]propan-1-one
CID 92625835
1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methylphenoxy)ethanone
CID 135090763
1-[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 162628328
1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-phenylprop-2-en-1-one
CID 171145733
(3aS,7R,7aR)-N-(2-ethoxyphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide
CID 135090676
1-[(3aS,9aR)-1,2,3,3a,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-4-yl]-3-(3-methoxyquinoxalin-2-yl)propan-1-one
CID 110136210
(3aS,7R,7aR)-7-ethyl-N-(2-ethylphenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide
CID 135114615
[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-chloro-5-methoxyphenyl)methanone
CID 135111944
(3aR,4R,7aS)-4-ethyl-2-quinolin-2-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135095656
[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone
CID 162632603

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-(3-methoxyquinoxalin-2-yl)propan-1-one?
The IUPAC name of 1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-(3-methoxyquinoxalin-2-yl)propan-1-one (CID 135106634) is 1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-(3-methoxyquinoxalin-2-yl)propan-1-one.
What is the SMILES notation for 1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-(3-methoxyquinoxalin-2-yl)propan-1-one?
The canonical SMILES for 1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-(3-methoxyquinoxalin-2-yl)propan-1-one is CC[C@@]1(O)CCC[C@@H]2CN(C(=O)CCc3nc4ccccc4nc3OC)C[C@@H]21.
What is the InChIKey of 1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-(3-methoxyquinoxalin-2-yl)propan-1-one?
The InChIKey is KXIZYQHHYNXCCL-ZMPRRUGASA-N. The full InChI is InChI=1S/C22H29N3O3/c1-3-22(27)12-6-7-15-13-25(14-16(15)22)20(26)11-10-19-21(28-2)24-18-9-5-4-8-17(18)23-19/h4-5,8-9,15-16,27H,3,6-7,10-14H2,1-2H3/t15-,16+,22-/m1/s1.
What are the key properties of 1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-(3-methoxyquinoxalin-2-yl)propan-1-one?
1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-(3-methoxyquinoxalin-2-yl)propan-1-one has a molecular weight of 383.49 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-(3-methoxyquinoxalin-2-yl)propan-1-one is sourced from PubChem (CID 135106634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).