[(3aS,8aR)-6-(3-methoxypropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-methyl-2-pyridinyl)methanone

C19H29N3O2 — CID 155877497

IUPAC[(3aS,8aR)-6-(3-methoxypropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-methyl-2-pyridinyl)methanone
SMILESCOCCCN1CC[C@@H]2CN(C(=O)c3ncccc3C)C[C@@H]2CC1
InChIInChI=1S/C19H29N3O2/c1-15-5-3-8-20-18(15)19(23)22-13-16-6-10-21(9-4-12-24-2)11-7-17(16)14-22/h3,5,8,16-17H,4,6-7,9-14H2,1-2H3/t16-,17+
InChIKeyGQQOKTHCALCSPE-CALCHBBNSA-N
MW331.46 g/mol
LogP2.21
Rot. Bonds5

About [(3aS,8aR)-6-(3-methoxypropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-methyl-2-pyridinyl)methanone

[(3aS,8aR)-6-(3-methoxypropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-methyl-2-pyridinyl)methanone (PubChem CID 155877497) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is [(3aS,8aR)-6-(3-methoxypropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-methyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(3aS,8aR)-6-(3-methoxypropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-methyl-2-pyridinyl)methanone
PubChem CID155877497
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name[(3aS,8aR)-6-(3-methoxypropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-methyl-2-pyridinyl)methanone
SMILESCOCCCN1CC[C@@H]2CN(C(=O)c3ncccc3C)C[C@@H]2CC1
InChIInChI=1S/C19H29N3O2/c1-15-5-3-8-20-18(15)19(23)22-13-16-6-10-21(9-4-12-24-2)11-7-17(16)14-22/h3,5,8,16-17H,4,6-7,9-14H2,1-2H3/t16-,17+
InChIKeyGQQOKTHCALCSPE-CALCHBBNSA-N
XLogP2.21
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3aS,8aR)-6-(3-methoxypropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-methyl-2-pyridinyl)methanone with MolForge

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Related Compounds

[(3aS,8aR)-6-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-methyl-2-pyridinyl)methanone
CID 155877153
(3-methyl-2-pyridinyl)-[4-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone
CID 42244536
[(3aS,8aR)-6-(3-methoxypropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-fluorothiophen-2-yl)methanone
CID 155877602
(3-hydroxyazetidin-1-yl)-(3-methyl-2-pyridinyl)methanone
CID 63106422
[(3R)-3-hydroxypyrrolidin-1-yl]-(3-methyl-2-pyridinyl)methanone
CID 66291772
N-(3-chloro-4-methylphenyl)-3-[5-(3-methylpyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 69148071
(3-aminopyrrolidin-1-yl)-(3-methyl-2-pyridinyl)methanone;dihydrochloride
CID 119482706
[(3aR,4R,6aS)-4-[(5-methyl-2-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3-methyl-2-pyridinyl)methanone
CID 110098621
(4-methyl-3-phenylpiperazin-1-yl)-(3-methyl-2-pyridinyl)methanone
CID 110098379
(3-methyl-2-pyridinyl)-[3-(1,3-thiazol-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 127245569
5-methyl-1-(3-methylpyridine-2-carbonyl)piperidine-3-carboxylic acid
CID 122117858
3-methyl-1-(3-methylpyridine-2-carbonyl)piperidin-4-one
CID 114499935

Frequently Asked Questions

What is the IUPAC name of [(3aS,8aR)-6-(3-methoxypropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-methyl-2-pyridinyl)methanone?
The IUPAC name of [(3aS,8aR)-6-(3-methoxypropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-methyl-2-pyridinyl)methanone (CID 155877497) is [(3aS,8aR)-6-(3-methoxypropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-methyl-2-pyridinyl)methanone.
What is the SMILES notation for [(3aS,8aR)-6-(3-methoxypropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-methyl-2-pyridinyl)methanone?
The canonical SMILES for [(3aS,8aR)-6-(3-methoxypropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-methyl-2-pyridinyl)methanone is COCCCN1CC[C@@H]2CN(C(=O)c3ncccc3C)C[C@@H]2CC1.
What is the InChIKey of [(3aS,8aR)-6-(3-methoxypropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-methyl-2-pyridinyl)methanone?
The InChIKey is GQQOKTHCALCSPE-CALCHBBNSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-15-5-3-8-20-18(15)19(23)22-13-16-6-10-21(9-4-12-24-2)11-7-17(16)14-22/h3,5,8,16-17H,4,6-7,9-14H2,1-2H3/t16-,17+.
What are the key properties of [(3aS,8aR)-6-(3-methoxypropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-methyl-2-pyridinyl)methanone?
[(3aS,8aR)-6-(3-methoxypropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-methyl-2-pyridinyl)methanone has a molecular weight of 331.46 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,8aR)-6-(3-methoxypropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 155877497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).