1-[(3aR,6aR)-3a-(4-propyl-1,4-diazepane-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone

C18H32N4O3 — CID 50963814

IUPAC1-[(3aR,6aR)-3a-(4-propyl-1,4-diazepane-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
SMILESCCCN1CCCN(C(=O)[C@@]23CNC[C@@H]2CN(C(=O)COC)C3)CC1
InChIInChI=1S/C18H32N4O3/c1-3-5-20-6-4-7-21(9-8-20)17(24)18-13-19-10-15(18)11-22(14-18)16(23)12-25-2/h15,19H,3-14H2,1-2H3/t15-,18-/m1/s1
InChIKeyAIEAJPWMCBBWSN-CRAIPNDOSA-N
MW352.48 g/mol
LogP-0.37
Rot. Bonds5

About 1-[(3aR,6aR)-3a-(4-propyl-1,4-diazepane-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone

1-[(3aR,6aR)-3a-(4-propyl-1,4-diazepane-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone (PubChem CID 50963814) has the molecular formula C18H32N4O3 and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-[(3aR,6aR)-3a-(4-propyl-1,4-diazepane-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(3aR,6aR)-3a-(4-propyl-1,4-diazepane-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
PubChem CID50963814
Molecular FormulaC18H32N4O3
Molecular Weight352.48 g/mol
Exact Mass352.25
IUPAC Name1-[(3aR,6aR)-3a-(4-propyl-1,4-diazepane-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
SMILESCCCN1CCCN(C(=O)[C@@]23CNC[C@@H]2CN(C(=O)COC)C3)CC1
InChIInChI=1S/C18H32N4O3/c1-3-5-20-6-4-7-21(9-8-20)17(24)18-13-19-10-15(18)11-22(14-18)16(23)12-25-2/h15,19H,3-14H2,1-2H3/t15-,18-/m1/s1
InChIKeyAIEAJPWMCBBWSN-CRAIPNDOSA-N
XLogP-0.37
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,6aR)-3a-(4-propyl-1,4-diazepane-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aR)-3a-(4-propyl-1,4-diazepane-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone?
The IUPAC name of 1-[(3aR,6aR)-3a-(4-propyl-1,4-diazepane-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone (CID 50963814) is 1-[(3aR,6aR)-3a-(4-propyl-1,4-diazepane-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(3aR,6aR)-3a-(4-propyl-1,4-diazepane-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(3aR,6aR)-3a-(4-propyl-1,4-diazepane-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone is CCCN1CCCN(C(=O)[C@@]23CNC[C@@H]2CN(C(=O)COC)C3)CC1.
What is the InChIKey of 1-[(3aR,6aR)-3a-(4-propyl-1,4-diazepane-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone?
The InChIKey is AIEAJPWMCBBWSN-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H32N4O3/c1-3-5-20-6-4-7-21(9-8-20)17(24)18-13-19-10-15(18)11-22(14-18)16(23)12-25-2/h15,19H,3-14H2,1-2H3/t15-,18-/m1/s1.
What are the key properties of 1-[(3aR,6aR)-3a-(4-propyl-1,4-diazepane-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone?
1-[(3aR,6aR)-3a-(4-propyl-1,4-diazepane-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone has a molecular weight of 352.48 g/mol, XLogP of -0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aR)-3a-(4-propyl-1,4-diazepane-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone is sourced from PubChem (CID 50963814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).