[(5aS,8aS)-1-(naphthalen-1-ylmethyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-pyridin-2-ylmethanone

C25H27N3O — CID 95858360

IUPAC[(5aS,8aS)-1-(naphthalen-1-ylmethyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1C[C@@H]2CCCCN(Cc3cccc4ccccc34)[C@@H]2C1
InChIInChI=1S/C25H27N3O/c29-25(23-13-3-5-14-26-23)28-17-21-9-4-6-15-27(24(21)18-28)16-20-11-7-10-19-8-1-2-12-22(19)20/h1-3,5,7-8,10-14,21,24H,4,6,9,15-18H2/t21-,24+/m0/s1
InChIKeyVXVKRDQSQAFTCB-XUZZJYLKSA-N
MW385.51 g/mol
LogP4.36
Rot. Bonds3

About [(5aS,8aS)-1-(naphthalen-1-ylmethyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-pyridin-2-ylmethanone

[(5aS,8aS)-1-(naphthalen-1-ylmethyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-pyridin-2-ylmethanone (PubChem CID 95858360) has the molecular formula C25H27N3O and a molecular weight of 385.51 g/mol. Its IUPAC name is [(5aS,8aS)-1-(naphthalen-1-ylmethyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(5aS,8aS)-1-(naphthalen-1-ylmethyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-pyridin-2-ylmethanone
PubChem CID95858360
Molecular FormulaC25H27N3O
Molecular Weight385.51 g/mol
Exact Mass385.22
IUPAC Name[(5aS,8aS)-1-(naphthalen-1-ylmethyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1C[C@@H]2CCCCN(Cc3cccc4ccccc34)[C@@H]2C1
InChIInChI=1S/C25H27N3O/c29-25(23-13-3-5-14-26-23)28-17-21-9-4-6-15-27(24(21)18-28)16-20-11-7-10-19-8-1-2-12-22(19)20/h1-3,5,7-8,10-14,21,24H,4,6,9,15-18H2/t21-,24+/m0/s1
InChIKeyVXVKRDQSQAFTCB-XUZZJYLKSA-N
XLogP4.36
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(5aS,8aS)-1-(naphthalen-1-ylmethyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-pyridin-2-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5aS,8aS)-1-(naphthalen-1-ylmethyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(5aS,8aS)-1-(naphthalen-1-ylmethyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-pyridin-2-ylmethanone (CID 95858360) is [(5aS,8aS)-1-(naphthalen-1-ylmethyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(5aS,8aS)-1-(naphthalen-1-ylmethyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(5aS,8aS)-1-(naphthalen-1-ylmethyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)N1C[C@@H]2CCCCN(Cc3cccc4ccccc34)[C@@H]2C1.
What is the InChIKey of [(5aS,8aS)-1-(naphthalen-1-ylmethyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-pyridin-2-ylmethanone?
The InChIKey is VXVKRDQSQAFTCB-XUZZJYLKSA-N. The full InChI is InChI=1S/C25H27N3O/c29-25(23-13-3-5-14-26-23)28-17-21-9-4-6-15-27(24(21)18-28)16-20-11-7-10-19-8-1-2-12-22(19)20/h1-3,5,7-8,10-14,21,24H,4,6,9,15-18H2/t21-,24+/m0/s1.
What are the key properties of [(5aS,8aS)-1-(naphthalen-1-ylmethyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-pyridin-2-ylmethanone?
[(5aS,8aS)-1-(naphthalen-1-ylmethyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-pyridin-2-ylmethanone has a molecular weight of 385.51 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,8aS)-1-(naphthalen-1-ylmethyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 95858360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).