[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-(5-phenylmethoxy-2-pyridinyl)methanone

C21H25N3O2 — CID 138030993

IUPAC[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-(5-phenylmethoxy-2-pyridinyl)methanone
SMILESO=C(c1ccc(OCc2ccccc2)cn1)N1CC[C@@H]2CNC[C@@H]2CC1
InChIInChI=1S/C21H25N3O2/c25-21(24-10-8-17-12-22-13-18(17)9-11-24)20-7-6-19(14-23-20)26-15-16-4-2-1-3-5-16/h1-7,14,17-18,22H,8-13,15H2/t17-,18+
InChIKeyMNMVHSIDHKRULE-HDICACEKSA-N
MW351.45 g/mol
LogP2.73
Rot. Bonds4

About [(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-(5-phenylmethoxy-2-pyridinyl)methanone

[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-(5-phenylmethoxy-2-pyridinyl)methanone (PubChem CID 138030993) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is [(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-(5-phenylmethoxy-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-(5-phenylmethoxy-2-pyridinyl)methanone
PubChem CID138030993
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-(5-phenylmethoxy-2-pyridinyl)methanone
SMILESO=C(c1ccc(OCc2ccccc2)cn1)N1CC[C@@H]2CNC[C@@H]2CC1
InChIInChI=1S/C21H25N3O2/c25-21(24-10-8-17-12-22-13-18(17)9-11-24)20-7-6-19(14-23-20)26-15-16-4-2-1-3-5-16/h1-7,14,17-18,22H,8-13,15H2/t17-,18+
InChIKeyMNMVHSIDHKRULE-HDICACEKSA-N
XLogP2.73
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-(5-phenylmethoxy-2-pyridinyl)methanone with MolForge

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Related Compounds

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-phenylmethoxyphenyl)methanone;hydrochloride
CID 120656242
tert-butyl 4-[(5-phenylmethoxy-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 171082980
1-(5-hydroxy-2-pyridinyl)ethanone;1-(5-phenylmethoxy-2-pyridinyl)ethanone
CID 162221142
ethyl 5-phenylmethoxypyridine-2-carboxylate
CID 66626531
(4-phenylmethoxypiperidin-1-yl)-(1,3-thiazol-4-yl)methanone
CID 70762006
(4-phenylmethoxyphenyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 155318665
tert-butyl (3S)-3-[(5-phenylmethoxy-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 134579999
[5-[(2,6-dichlorophenoxy)methyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 58210731
(4-benzylpiperidin-1-yl)-[5-(propan-2-ylamino)-2-pyridinyl]methanone
CID 109179716
azepan-1-yl-(4-phenylmethoxyphenyl)methanone
CID 4958376
(3aS,6aS)-1-(5-phenylmethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
CID 68695924
(4-benzylpiperidin-1-yl)-[5-(prop-2-enylamino)-2-pyridinyl]methanone
CID 109180504

Frequently Asked Questions

What is the IUPAC name of [(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-(5-phenylmethoxy-2-pyridinyl)methanone?
The IUPAC name of [(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-(5-phenylmethoxy-2-pyridinyl)methanone (CID 138030993) is [(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-(5-phenylmethoxy-2-pyridinyl)methanone.
What is the SMILES notation for [(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-(5-phenylmethoxy-2-pyridinyl)methanone?
The canonical SMILES for [(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-(5-phenylmethoxy-2-pyridinyl)methanone is O=C(c1ccc(OCc2ccccc2)cn1)N1CC[C@@H]2CNC[C@@H]2CC1.
What is the InChIKey of [(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-(5-phenylmethoxy-2-pyridinyl)methanone?
The InChIKey is MNMVHSIDHKRULE-HDICACEKSA-N. The full InChI is InChI=1S/C21H25N3O2/c25-21(24-10-8-17-12-22-13-18(17)9-11-24)20-7-6-19(14-23-20)26-15-16-4-2-1-3-5-16/h1-7,14,17-18,22H,8-13,15H2/t17-,18+.
What are the key properties of [(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-(5-phenylmethoxy-2-pyridinyl)methanone?
[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-(5-phenylmethoxy-2-pyridinyl)methanone has a molecular weight of 351.45 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-(5-phenylmethoxy-2-pyridinyl)methanone is sourced from PubChem (CID 138030993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).