(4aS,7aS)-1-(5-nitro-2-piperidin-1-ylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C19H24N4O4 — CID 100699306

IUPAC(4aS,7aS)-1-(5-nitro-2-piperidin-1-ylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NC[C@@H]2[C@@H]1CCCN2C(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C19H24N4O4/c24-18-14-5-4-10-22(17(14)12-20-18)19(25)15-11-13(23(26)27)6-7-16(15)21-8-2-1-3-9-21/h6-7,11,14,17H,1-5,8-10,12H2,(H,20,24)/t14-,17+/m0/s1
InChIKeyLLOOOEJNRZRHFB-WMLDXEAASA-N
MW372.43 g/mol
LogP1.94
Rot. Bonds3

About (4aS,7aS)-1-(5-nitro-2-piperidin-1-ylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

(4aS,7aS)-1-(5-nitro-2-piperidin-1-ylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 100699306) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is (4aS,7aS)-1-(5-nitro-2-piperidin-1-ylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(4aS,7aS)-1-(5-nitro-2-piperidin-1-ylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID100699306
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Name(4aS,7aS)-1-(5-nitro-2-piperidin-1-ylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NC[C@@H]2[C@@H]1CCCN2C(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C19H24N4O4/c24-18-14-5-4-10-22(17(14)12-20-18)19(25)15-11-13(23(26)27)6-7-16(15)21-8-2-1-3-9-21/h6-7,11,14,17H,1-5,8-10,12H2,(H,20,24)/t14-,17+/m0/s1
InChIKeyLLOOOEJNRZRHFB-WMLDXEAASA-N
XLogP1.94
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4aR,7aR)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl]-N,N-dimethyl-4-morpholin-4-ylbenzenesulfonamide
CID 99794658
(4-methylpiperidin-1-yl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 51143218
1-(2-bromo-3-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103274766
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone
CID 9225484
1-(5-chloro-2-iodobenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103274744
(4aR,7aS)-1-(4-bromo-2-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 120684134
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(2-fluoro-5-nitrophenyl)methanone
CID 102679221
N-cyclooctyl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 56777624
1-(4-amino-2-chlorobenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194185
1-(2,6-dichloropyridine-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103354357
N'-(cyclohexanecarbonyl)-5-nitro-2-pyrrolidin-1-ylbenzohydrazide
CID 9272405
[4-(2-hydroxyethyl)piperazin-1-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone
CID 78800198

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-1-(5-nitro-2-piperidin-1-ylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (4aS,7aS)-1-(5-nitro-2-piperidin-1-ylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 100699306) is (4aS,7aS)-1-(5-nitro-2-piperidin-1-ylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (4aS,7aS)-1-(5-nitro-2-piperidin-1-ylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (4aS,7aS)-1-(5-nitro-2-piperidin-1-ylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is O=C1NC[C@@H]2[C@@H]1CCCN2C(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1.
What is the InChIKey of (4aS,7aS)-1-(5-nitro-2-piperidin-1-ylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is LLOOOEJNRZRHFB-WMLDXEAASA-N. The full InChI is InChI=1S/C19H24N4O4/c24-18-14-5-4-10-22(17(14)12-20-18)19(25)15-11-13(23(26)27)6-7-16(15)21-8-2-1-3-9-21/h6-7,11,14,17H,1-5,8-10,12H2,(H,20,24)/t14-,17+/m0/s1.
What are the key properties of (4aS,7aS)-1-(5-nitro-2-piperidin-1-ylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
(4aS,7aS)-1-(5-nitro-2-piperidin-1-ylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 372.43 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-1-(5-nitro-2-piperidin-1-ylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 100699306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).