2-[(2S,3aS,8aS)-2-(4-methoxyphenyl)-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide

C28H35N3O3 — CID 110148587

IUPAC2-[(2S,3aS,8aS)-2-(4-methoxyphenyl)-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
SMILESCOc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3N2CC(=O)Nc2cccc3c2CCCC3)cc1
InChIInChI=1S/C28H35N3O3/c1-28-17-24(20-13-15-21(34-2)16-14-20)31(25(28)11-6-12-26(32)30-28)18-27(33)29-23-10-5-8-19-7-3-4-9-22(19)23/h5,8,10,13-16,24-25H,3-4,6-7,9,11-12,17-18H2,1-2H3,(H,29,33)(H,30,32)/t24-,25-,28-/m0/s1
InChIKeyOEDFIUFGCHEOHX-VBOOUTDYSA-N
MW461.61 g/mol
LogP4.39
Rot. Bonds5

About 2-[(2S,3aS,8aS)-2-(4-methoxyphenyl)-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide

2-[(2S,3aS,8aS)-2-(4-methoxyphenyl)-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide (PubChem CID 110148587) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is 2-[(2S,3aS,8aS)-2-(4-methoxyphenyl)-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide.

Molecular Properties

Compound Name2-[(2S,3aS,8aS)-2-(4-methoxyphenyl)-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
PubChem CID110148587
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Name2-[(2S,3aS,8aS)-2-(4-methoxyphenyl)-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
SMILESCOc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3N2CC(=O)Nc2cccc3c2CCCC3)cc1
InChIInChI=1S/C28H35N3O3/c1-28-17-24(20-13-15-21(34-2)16-14-20)31(25(28)11-6-12-26(32)30-28)18-27(33)29-23-10-5-8-19-7-3-4-9-22(19)23/h5,8,10,13-16,24-25H,3-4,6-7,9,11-12,17-18H2,1-2H3,(H,29,33)(H,30,32)/t24-,25-,28-/m0/s1
InChIKeyOEDFIUFGCHEOHX-VBOOUTDYSA-N
XLogP4.39
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3aS,8aS)-2-(4-methoxyphenyl)-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide?
The IUPAC name of 2-[(2S,3aS,8aS)-2-(4-methoxyphenyl)-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide (CID 110148587) is 2-[(2S,3aS,8aS)-2-(4-methoxyphenyl)-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide.
What is the SMILES notation for 2-[(2S,3aS,8aS)-2-(4-methoxyphenyl)-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide?
The canonical SMILES for 2-[(2S,3aS,8aS)-2-(4-methoxyphenyl)-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide is COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3N2CC(=O)Nc2cccc3c2CCCC3)cc1.
What is the InChIKey of 2-[(2S,3aS,8aS)-2-(4-methoxyphenyl)-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide?
The InChIKey is OEDFIUFGCHEOHX-VBOOUTDYSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-28-17-24(20-13-15-21(34-2)16-14-20)31(25(28)11-6-12-26(32)30-28)18-27(33)29-23-10-5-8-19-7-3-4-9-22(19)23/h5,8,10,13-16,24-25H,3-4,6-7,9,11-12,17-18H2,1-2H3,(H,29,33)(H,30,32)/t24-,25-,28-/m0/s1.
What are the key properties of 2-[(2S,3aS,8aS)-2-(4-methoxyphenyl)-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide?
2-[(2S,3aS,8aS)-2-(4-methoxyphenyl)-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide has a molecular weight of 461.61 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3aS,8aS)-2-(4-methoxyphenyl)-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide is sourced from PubChem (CID 110148587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).