3-[(3aR,9aS)-4-[(3-methylphenyl)methyl]-5-oxo-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]propanamide;formic acid

C21H31N3O4 — CID 171688217

IUPAC3-[(3aR,9aS)-4-[(3-methylphenyl)methyl]-5-oxo-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]propanamide;formic acid
SMILESCc1cccc(CN2C(=O)CCCC[C@H]3[C@H]2CCN3CCC(N)=O)c1.O=CO
InChIInChI=1S/C20H29N3O2.CH2O2/c1-15-5-4-6-16(13-15)14-23-18-9-11-22(12-10-19(21)24)17(18)7-2-3-8-20(23)25;2-1-3/h4-6,13,17-18H,2-3,7-12,14H2,1H3,(H2,21,24);1H,(H,2,3)/t17-,18+;/m0./s1
InChIKeyUKYMAPMOGZLTRL-CJRXIRLBSA-N
MW389.50 g/mol
LogP1.92
Rot. Bonds5

About 3-[(3aR,9aS)-4-[(3-methylphenyl)methyl]-5-oxo-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]propanamide;formic acid

3-[(3aR,9aS)-4-[(3-methylphenyl)methyl]-5-oxo-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]propanamide;formic acid (PubChem CID 171688217) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is 3-[(3aR,9aS)-4-[(3-methylphenyl)methyl]-5-oxo-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]propanamide;formic acid.

Molecular Properties

Compound Name3-[(3aR,9aS)-4-[(3-methylphenyl)methyl]-5-oxo-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]propanamide;formic acid
PubChem CID171688217
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name3-[(3aR,9aS)-4-[(3-methylphenyl)methyl]-5-oxo-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]propanamide;formic acid
SMILESCc1cccc(CN2C(=O)CCCC[C@H]3[C@H]2CCN3CCC(N)=O)c1.O=CO
InChIInChI=1S/C20H29N3O2.CH2O2/c1-15-5-4-6-16(13-15)14-23-18-9-11-22(12-10-19(21)24)17(18)7-2-3-8-20(23)25;2-1-3/h4-6,13,17-18H,2-3,7-12,14H2,1H3,(H2,21,24);1H,(H,2,3)/t17-,18+;/m0./s1
InChIKeyUKYMAPMOGZLTRL-CJRXIRLBSA-N
XLogP1.92
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,9aS)-4-[(3-methylphenyl)methyl]-5-oxo-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]propanamide;formic acid?
The IUPAC name of 3-[(3aR,9aS)-4-[(3-methylphenyl)methyl]-5-oxo-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]propanamide;formic acid (CID 171688217) is 3-[(3aR,9aS)-4-[(3-methylphenyl)methyl]-5-oxo-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]propanamide;formic acid.
What is the SMILES notation for 3-[(3aR,9aS)-4-[(3-methylphenyl)methyl]-5-oxo-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]propanamide;formic acid?
The canonical SMILES for 3-[(3aR,9aS)-4-[(3-methylphenyl)methyl]-5-oxo-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]propanamide;formic acid is Cc1cccc(CN2C(=O)CCCC[C@H]3[C@H]2CCN3CCC(N)=O)c1.O=CO.
What is the InChIKey of 3-[(3aR,9aS)-4-[(3-methylphenyl)methyl]-5-oxo-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]propanamide;formic acid?
The InChIKey is UKYMAPMOGZLTRL-CJRXIRLBSA-N. The full InChI is InChI=1S/C20H29N3O2.CH2O2/c1-15-5-4-6-16(13-15)14-23-18-9-11-22(12-10-19(21)24)17(18)7-2-3-8-20(23)25;2-1-3/h4-6,13,17-18H,2-3,7-12,14H2,1H3,(H2,21,24);1H,(H,2,3)/t17-,18+;/m0./s1.
What are the key properties of 3-[(3aR,9aS)-4-[(3-methylphenyl)methyl]-5-oxo-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]propanamide;formic acid?
3-[(3aR,9aS)-4-[(3-methylphenyl)methyl]-5-oxo-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]propanamide;formic acid has a molecular weight of 389.50 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,9aS)-4-[(3-methylphenyl)methyl]-5-oxo-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]propanamide;formic acid is sourced from PubChem (CID 171688217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).