(3aS,8aR)-1-methyl-N-pyridin-3-yl-2,3,4,5,6,7,8,8a-octahydropyrrolo[2,3-d]azepine-3a-carboxamide

C15H22N4O — CID 154776384

IUPAC(3aS,8aR)-1-methyl-N-pyridin-3-yl-2,3,4,5,6,7,8,8a-octahydropyrrolo[2,3-d]azepine-3a-carboxamide
SMILESCN1CC[C@@]2(C(=O)Nc3cccnc3)CCNCC[C@@H]12
InChIInChI=1S/C15H22N4O/c1-19-10-6-15(5-9-16-8-4-13(15)19)14(20)18-12-3-2-7-17-11-12/h2-3,7,11,13,16H,4-6,8-10H2,1H3,(H,18,20)/t13-,15+/m1/s1
InChIKeyKAVHZHSNQGMUGN-HIFRSBDPSA-N
MW274.37 g/mol
LogP1.09
Rot. Bonds2

About (3aS,8aR)-1-methyl-N-pyridin-3-yl-2,3,4,5,6,7,8,8a-octahydropyrrolo[2,3-d]azepine-3a-carboxamide

(3aS,8aR)-1-methyl-N-pyridin-3-yl-2,3,4,5,6,7,8,8a-octahydropyrrolo[2,3-d]azepine-3a-carboxamide (PubChem CID 154776384) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is (3aS,8aR)-1-methyl-N-pyridin-3-yl-2,3,4,5,6,7,8,8a-octahydropyrrolo[2,3-d]azepine-3a-carboxamide.

Molecular Properties

Compound Name(3aS,8aR)-1-methyl-N-pyridin-3-yl-2,3,4,5,6,7,8,8a-octahydropyrrolo[2,3-d]azepine-3a-carboxamide
PubChem CID154776384
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name(3aS,8aR)-1-methyl-N-pyridin-3-yl-2,3,4,5,6,7,8,8a-octahydropyrrolo[2,3-d]azepine-3a-carboxamide
SMILESCN1CC[C@@]2(C(=O)Nc3cccnc3)CCNCC[C@@H]12
InChIInChI=1S/C15H22N4O/c1-19-10-6-15(5-9-16-8-4-13(15)19)14(20)18-12-3-2-7-17-11-12/h2-3,7,11,13,16H,4-6,8-10H2,1H3,(H,18,20)/t13-,15+/m1/s1
InChIKeyKAVHZHSNQGMUGN-HIFRSBDPSA-N
XLogP1.09
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,8aR)-1-methyl-N-pyridin-3-yl-2,3,4,5,6,7,8,8a-octahydropyrrolo[2,3-d]azepine-3a-carboxamide with MolForge

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Related Compounds

(3aR,8aR)-1-methyl-6-(6-methylpyridine-3-carbonyl)-N-pyridin-3-yl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide
CID 155873475
(3aR,8aR)-1-methyl-6-(3-methylbutanoyl)-N-pyridin-3-yl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127023368
(3aR,8aR)-6-N-(4-chlorophenyl)-1-methyl-3a-N-pyridin-3-yl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155855300
1-[(3R)-1-methylpyrrolidin-3-yl]-3-pyridin-3-ylurea
CID 59781432
2-piperazin-1-yl-N-pyridin-3-ylacetamide;hydrochloride
CID 156595313
1-piperidin-4-yl-N-[4-(pyridin-3-ylcarbamoyl)phenyl]triazole-4-carboxamide
CID 119844777
1-methyl-5-(piperazin-1-ylmethyl)-N-pyridin-3-ylpyrazole-4-carboxamide
CID 83580921
2-(4,4-dimethylpiperidin-1-yl)-N-pyridin-3-ylacetamide
CID 90951013
1-methyl-N-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 82585468
1-piperidin-4-yl-N-[4-(pyridin-3-ylcarbamoyl)phenyl]triazole-4-carboxamide;dihydrochloride
CID 119844776
4-methyl-N-pyridin-3-ylpiperazine-1-carboxamide
CID 3370606
2-methyl-N-pyridin-3-ylpyrrolidine-3-carboxamide
CID 79383379

Frequently Asked Questions

What is the IUPAC name of (3aS,8aR)-1-methyl-N-pyridin-3-yl-2,3,4,5,6,7,8,8a-octahydropyrrolo[2,3-d]azepine-3a-carboxamide?
The IUPAC name of (3aS,8aR)-1-methyl-N-pyridin-3-yl-2,3,4,5,6,7,8,8a-octahydropyrrolo[2,3-d]azepine-3a-carboxamide (CID 154776384) is (3aS,8aR)-1-methyl-N-pyridin-3-yl-2,3,4,5,6,7,8,8a-octahydropyrrolo[2,3-d]azepine-3a-carboxamide.
What is the SMILES notation for (3aS,8aR)-1-methyl-N-pyridin-3-yl-2,3,4,5,6,7,8,8a-octahydropyrrolo[2,3-d]azepine-3a-carboxamide?
The canonical SMILES for (3aS,8aR)-1-methyl-N-pyridin-3-yl-2,3,4,5,6,7,8,8a-octahydropyrrolo[2,3-d]azepine-3a-carboxamide is CN1CC[C@@]2(C(=O)Nc3cccnc3)CCNCC[C@@H]12.
What is the InChIKey of (3aS,8aR)-1-methyl-N-pyridin-3-yl-2,3,4,5,6,7,8,8a-octahydropyrrolo[2,3-d]azepine-3a-carboxamide?
The InChIKey is KAVHZHSNQGMUGN-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H22N4O/c1-19-10-6-15(5-9-16-8-4-13(15)19)14(20)18-12-3-2-7-17-11-12/h2-3,7,11,13,16H,4-6,8-10H2,1H3,(H,18,20)/t13-,15+/m1/s1.
What are the key properties of (3aS,8aR)-1-methyl-N-pyridin-3-yl-2,3,4,5,6,7,8,8a-octahydropyrrolo[2,3-d]azepine-3a-carboxamide?
(3aS,8aR)-1-methyl-N-pyridin-3-yl-2,3,4,5,6,7,8,8a-octahydropyrrolo[2,3-d]azepine-3a-carboxamide has a molecular weight of 274.37 g/mol, XLogP of 1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aR)-1-methyl-N-pyridin-3-yl-2,3,4,5,6,7,8,8a-octahydropyrrolo[2,3-d]azepine-3a-carboxamide is sourced from PubChem (CID 154776384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).