4-[(3aR,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-3-nitrobenzamide

C15H20N4O3 — CID 124856062

IUPAC4-[(3aR,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-3-nitrobenzamide
SMILESCN1CC[C@@H]2CCN(c3ccc(C(N)=O)cc3[N+](=O)[O-])[C@H]2C1
InChIInChI=1S/C15H20N4O3/c1-17-6-4-10-5-7-18(14(10)9-17)12-3-2-11(15(16)20)8-13(12)19(21)22/h2-3,8,10,14H,4-7,9H2,1H3,(H2,16,20)/t10-,14+/m1/s1
InChIKeyDSLQAEIOWRGEBH-YGRLFVJLSA-N
MW304.35 g/mol
LogP1.22
Rot. Bonds3

About 4-[(3aR,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-3-nitrobenzamide

4-[(3aR,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-3-nitrobenzamide (PubChem CID 124856062) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is 4-[(3aR,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(3aR,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-3-nitrobenzamide
PubChem CID124856062
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Name4-[(3aR,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-3-nitrobenzamide
SMILESCN1CC[C@@H]2CCN(c3ccc(C(N)=O)cc3[N+](=O)[O-])[C@H]2C1
InChIInChI=1S/C15H20N4O3/c1-17-6-4-10-5-7-18(14(10)9-17)12-3-2-11(15(16)20)8-13(12)19(21)22/h2-3,8,10,14H,4-7,9H2,1H3,(H2,16,20)/t10-,14+/m1/s1
InChIKeyDSLQAEIOWRGEBH-YGRLFVJLSA-N
XLogP1.22
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-3-nitrobenzamide?
The IUPAC name of 4-[(3aR,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-3-nitrobenzamide (CID 124856062) is 4-[(3aR,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-[(3aR,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-3-nitrobenzamide?
The canonical SMILES for 4-[(3aR,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-3-nitrobenzamide is CN1CC[C@@H]2CCN(c3ccc(C(N)=O)cc3[N+](=O)[O-])[C@H]2C1.
What is the InChIKey of 4-[(3aR,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-3-nitrobenzamide?
The InChIKey is DSLQAEIOWRGEBH-YGRLFVJLSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-17-6-4-10-5-7-18(14(10)9-17)12-3-2-11(15(16)20)8-13(12)19(21)22/h2-3,8,10,14H,4-7,9H2,1H3,(H2,16,20)/t10-,14+/m1/s1.
What are the key properties of 4-[(3aR,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-3-nitrobenzamide?
4-[(3aR,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-3-nitrobenzamide has a molecular weight of 304.35 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-3-nitrobenzamide is sourced from PubChem (CID 124856062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).