(3aR,7aR)-N-butyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carboxamide

C12H23N3O — CID 178199557

IUPAC(3aR,7aR)-N-butyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carboxamide
SMILESCCCCNC(=O)N1CC[C@H]2CCN[C@H]2C1
InChIInChI=1S/C12H23N3O/c1-2-3-6-14-12(16)15-8-5-10-4-7-13-11(10)9-15/h10-11,13H,2-9H2,1H3,(H,14,16)/t10-,11+/m1/s1
InChIKeyVFFGHCUSYDNIMO-MNOVXSKESA-N
MW225.34 g/mol
LogP1.18
Rot. Bonds3

About (3aR,7aR)-N-butyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carboxamide

(3aR,7aR)-N-butyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carboxamide (PubChem CID 178199557) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is (3aR,7aR)-N-butyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name(3aR,7aR)-N-butyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carboxamide
PubChem CID178199557
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name(3aR,7aR)-N-butyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carboxamide
SMILESCCCCNC(=O)N1CC[C@H]2CCN[C@H]2C1
InChIInChI=1S/C12H23N3O/c1-2-3-6-14-12(16)15-8-5-10-4-7-13-11(10)9-15/h10-11,13H,2-9H2,1H3,(H,14,16)/t10-,11+/m1/s1
InChIKeyVFFGHCUSYDNIMO-MNOVXSKESA-N
XLogP1.18
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-3-pyrrolidin-2-ylpiperidine-1-carboxamide
CID 54886147
(4aS,7aS)-N-propyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide
CID 102680650
N-propyl-3-pyrrolidin-2-ylpiperidine-1-carboxamide
CID 54886149
N-butylaziridine-1-carboxamide
CID 55206947
N-butyl-3-ethyl-4-(methylamino)piperidine-1-carboxamide
CID 114507061
1-[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-3-methylbutan-1-one
CID 178190719
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)propan-1-one
CID 74881668
N-butyl-2-(4-pyrrolidin-2-ylpiperidin-1-yl)acetamide
CID 63259352
N-butyl-4-tert-butylpiperidine-1-carboxamide
CID 113237148
N-butyl-4-(methylaminomethyl)piperidine-1-carboxamide
CID 63249024
4-(azetidin-3-yloxy)-N-butylpiperidine-1-carboxamide
CID 165457542
N-decyl-4-methylpiperidine-1-carboxamide
CID 116656754

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-N-butyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carboxamide?
The IUPAC name of (3aR,7aR)-N-butyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carboxamide (CID 178199557) is (3aR,7aR)-N-butyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carboxamide.
What is the SMILES notation for (3aR,7aR)-N-butyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carboxamide?
The canonical SMILES for (3aR,7aR)-N-butyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carboxamide is CCCCNC(=O)N1CC[C@H]2CCN[C@H]2C1.
What is the InChIKey of (3aR,7aR)-N-butyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carboxamide?
The InChIKey is VFFGHCUSYDNIMO-MNOVXSKESA-N. The full InChI is InChI=1S/C12H23N3O/c1-2-3-6-14-12(16)15-8-5-10-4-7-13-11(10)9-15/h10-11,13H,2-9H2,1H3,(H,14,16)/t10-,11+/m1/s1.
What are the key properties of (3aR,7aR)-N-butyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carboxamide?
(3aR,7aR)-N-butyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carboxamide has a molecular weight of 225.34 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-N-butyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carboxamide is sourced from PubChem (CID 178199557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).