[(5aS,8aS)-7-[(2-methoxy-5-methylphenyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-(2,3-dimethoxyphenyl)methanone

C26H34N2O4 — CID 92556233

IUPAC[(5aS,8aS)-7-[(2-methoxy-5-methylphenyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-(2,3-dimethoxyphenyl)methanone
SMILESCOc1ccc(C)cc1CN1C[C@@H]2CCCCN(C(=O)c3cccc(OC)c3OC)[C@@H]2C1
InChIInChI=1S/C26H34N2O4/c1-18-11-12-23(30-2)20(14-18)16-27-15-19-8-5-6-13-28(22(19)17-27)26(29)21-9-7-10-24(31-3)25(21)32-4/h7,9-12,14,19,22H,5-6,8,13,15-17H2,1-4H3/t19-,22+/m0/s1
InChIKeyKTDVZEAVHWIAEQ-SIKLNZKXSA-N
MW438.57 g/mol
LogP4.15
Rot. Bonds6

About [(5aS,8aS)-7-[(2-methoxy-5-methylphenyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-(2,3-dimethoxyphenyl)methanone

[(5aS,8aS)-7-[(2-methoxy-5-methylphenyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-(2,3-dimethoxyphenyl)methanone (PubChem CID 92556233) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is [(5aS,8aS)-7-[(2-methoxy-5-methylphenyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-(2,3-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[(5aS,8aS)-7-[(2-methoxy-5-methylphenyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-(2,3-dimethoxyphenyl)methanone
PubChem CID92556233
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name[(5aS,8aS)-7-[(2-methoxy-5-methylphenyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-(2,3-dimethoxyphenyl)methanone
SMILESCOc1ccc(C)cc1CN1C[C@@H]2CCCCN(C(=O)c3cccc(OC)c3OC)[C@@H]2C1
InChIInChI=1S/C26H34N2O4/c1-18-11-12-23(30-2)20(14-18)16-27-15-19-8-5-6-13-28(22(19)17-27)26(29)21-9-7-10-24(31-3)25(21)32-4/h7,9-12,14,19,22H,5-6,8,13,15-17H2,1-4H3/t19-,22+/m0/s1
InChIKeyKTDVZEAVHWIAEQ-SIKLNZKXSA-N
XLogP4.15
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(5aS,8aS)-7-[(2-methoxy-5-methylphenyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-(2,3-dimethoxyphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5aS,8aS)-7-[(2-methoxy-5-methylphenyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-(2,3-dimethoxyphenyl)methanone?
The IUPAC name of [(5aS,8aS)-7-[(2-methoxy-5-methylphenyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-(2,3-dimethoxyphenyl)methanone (CID 92556233) is [(5aS,8aS)-7-[(2-methoxy-5-methylphenyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-(2,3-dimethoxyphenyl)methanone.
What is the SMILES notation for [(5aS,8aS)-7-[(2-methoxy-5-methylphenyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-(2,3-dimethoxyphenyl)methanone?
The canonical SMILES for [(5aS,8aS)-7-[(2-methoxy-5-methylphenyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-(2,3-dimethoxyphenyl)methanone is COc1ccc(C)cc1CN1C[C@@H]2CCCCN(C(=O)c3cccc(OC)c3OC)[C@@H]2C1.
What is the InChIKey of [(5aS,8aS)-7-[(2-methoxy-5-methylphenyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-(2,3-dimethoxyphenyl)methanone?
The InChIKey is KTDVZEAVHWIAEQ-SIKLNZKXSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-18-11-12-23(30-2)20(14-18)16-27-15-19-8-5-6-13-28(22(19)17-27)26(29)21-9-7-10-24(31-3)25(21)32-4/h7,9-12,14,19,22H,5-6,8,13,15-17H2,1-4H3/t19-,22+/m0/s1.
What are the key properties of [(5aS,8aS)-7-[(2-methoxy-5-methylphenyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-(2,3-dimethoxyphenyl)methanone?
[(5aS,8aS)-7-[(2-methoxy-5-methylphenyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-(2,3-dimethoxyphenyl)methanone has a molecular weight of 438.57 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,8aS)-7-[(2-methoxy-5-methylphenyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-(2,3-dimethoxyphenyl)methanone is sourced from PubChem (CID 92556233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).