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

C21H28N4O2 — CID 110136210

IUPAC1-[(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
SMILESCOc1nc2ccccc2nc1CCC(=O)N1CCCCC[C@H]2NCC[C@@H]21
InChIInChI=1S/C21H28N4O2/c1-27-21-18(23-15-7-4-5-8-16(15)24-21)10-11-20(26)25-14-6-2-3-9-17-19(25)12-13-22-17/h4-5,7-8,17,19,22H,2-3,6,9-14H2,1H3/t17-,19+/m1/s1
InChIKeyUDHMWTZFTVAOSD-MJGOQNOKSA-N
MW368.48 g/mol
LogP2.70
Rot. Bonds4

About 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

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 (PubChem CID 110136210) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID110136210
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name1-[(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
SMILESCOc1nc2ccccc2nc1CCC(=O)N1CCCCC[C@H]2NCC[C@@H]21
InChIInChI=1S/C21H28N4O2/c1-27-21-18(23-15-7-4-5-8-16(15)24-21)10-11-20(26)25-14-6-2-3-9-17-19(25)12-13-22-17/h4-5,7-8,17,19,22H,2-3,6,9-14H2,1H3/t17-,19+/m1/s1
InChIKeyUDHMWTZFTVAOSD-MJGOQNOKSA-N
XLogP2.70
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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

Launch Full Analysis

Related Compounds

1-(azepan-1-yl)-3-(3-methoxyquinoxalin-2-yl)propan-1-one
CID 163338550
3-(3-methoxyquinoxalin-2-yl)-1-piperidin-1-ylpropan-1-one
CID 6461182
3-(3-methoxyquinoxalin-2-yl)-1-[(3S)-3-phenylpyrrolidin-1-yl]propan-1-one
CID 92625835
N-cycloheptyl-3-(3-methoxyquinoxalin-2-yl)propanamide
CID 6458077
1-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-2-methyl-1,4-diazepan-5-one
CID 91837017
1-(2-pyrrolidin-2-ylpiperidin-1-yl)butan-1-one
CID 63256717
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
1-[(4R,4aR,9aR)-4-phenyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-5-yl]-3-(4-methoxyphenyl)propan-1-one
CID 92595621
1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(3-methoxyquinoxalin-2-yl)propan-1-one
CID 90653167
1-(2-pyrrolidin-2-ylpiperidin-1-yl)nonan-1-one
CID 65428876
3-(3-methoxyquinoxalin-2-yl)-N-phenylpropanamide
CID 6460420
2-propan-2-yloxy-1-(2-pyrrolidin-2-ylpiperidin-1-yl)ethanone
CID 112603375

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc2ccccc2nc1CCC(=O)N1CCCCC[C@H]2NCC[C@@H]21.
What is the InChIKey of 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?
The InChIKey is UDHMWTZFTVAOSD-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-27-21-18(23-15-7-4-5-8-16(15)24-21)10-11-20(26)25-14-6-2-3-9-17-19(25)12-13-22-17/h4-5,7-8,17,19,22H,2-3,6,9-14H2,1H3/t17-,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 368.48 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110136210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).