2-[(2R,3aS,8aS)-2-benzyl-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide

C28H36N4O3 — CID 110152345

IUPAC2-[(2R,3aS,8aS)-2-benzyl-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESC[C@]12C[C@@H](Cc3ccccc3)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)[C@H]1CCCC(=O)N2
InChIInChI=1S/C28H36N4O3/c1-28-19-24(18-21-6-3-2-4-7-21)32(25(28)8-5-9-26(33)30-28)20-27(34)29-22-10-12-23(13-11-22)31-14-16-35-17-15-31/h2-4,6-7,10-13,24-25H,5,8-9,14-20H2,1H3,(H,29,34)(H,30,33)/t24-,25+,28+/m1/s1
InChIKeySRASPPULJOBXPI-QQNWGBJXSA-N
MW476.62 g/mol
LogP3.21
Rot. Bonds6

About 2-[(2R,3aS,8aS)-2-benzyl-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide

2-[(2R,3aS,8aS)-2-benzyl-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 110152345) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is 2-[(2R,3aS,8aS)-2-benzyl-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2R,3aS,8aS)-2-benzyl-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID110152345
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Name2-[(2R,3aS,8aS)-2-benzyl-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESC[C@]12C[C@@H](Cc3ccccc3)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)[C@H]1CCCC(=O)N2
InChIInChI=1S/C28H36N4O3/c1-28-19-24(18-21-6-3-2-4-7-21)32(25(28)8-5-9-26(33)30-28)20-27(34)29-22-10-12-23(13-11-22)31-14-16-35-17-15-31/h2-4,6-7,10-13,24-25H,5,8-9,14-20H2,1H3,(H,29,34)(H,30,33)/t24-,25+,28+/m1/s1
InChIKeySRASPPULJOBXPI-QQNWGBJXSA-N
XLogP3.21
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-[(2R,3aS,8aS)-2-benzyl-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide with MolForge

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Related Compounds

2-[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 2118924
2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 42997995
2-[(4R)-2,5-dioxo-4-phenyl-4-propylimidazolidin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 41114565
(2R,3aS,9aS)-2-benzyl-3a-methyl-1-(2-pyrazol-1-ylacetyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 155984070
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 2125723
2-[(4R)-4-(2,3-dihydro-1H-inden-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 41190568
2-(3-methylpiperidin-1-yl)-N-(4-morpholin-4-ylphenyl)acetamide
CID 4824447
N-[4-(azepan-1-yl)phenyl]-2-phenylacetamide
CID 16620353
N-[4-(1,4-oxazepan-4-yl)phenyl]-2-piperidin-1-ylacetamide
CID 155391873
(2-anilino-2-oxoethyl)-methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium
CID 8592839
2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4831881
N-[4-(4-benzylpiperidin-1-yl)phenyl]butanamide
CID 112985401

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3aS,8aS)-2-benzyl-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[(2R,3aS,8aS)-2-benzyl-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide (CID 110152345) is 2-[(2R,3aS,8aS)-2-benzyl-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[(2R,3aS,8aS)-2-benzyl-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[(2R,3aS,8aS)-2-benzyl-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide is C[C@]12C[C@@H](Cc3ccccc3)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)[C@H]1CCCC(=O)N2.
What is the InChIKey of 2-[(2R,3aS,8aS)-2-benzyl-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is SRASPPULJOBXPI-QQNWGBJXSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-28-19-24(18-21-6-3-2-4-7-21)32(25(28)8-5-9-26(33)30-28)20-27(34)29-22-10-12-23(13-11-22)31-14-16-35-17-15-31/h2-4,6-7,10-13,24-25H,5,8-9,14-20H2,1H3,(H,29,34)(H,30,33)/t24-,25+,28+/m1/s1.
What are the key properties of 2-[(2R,3aS,8aS)-2-benzyl-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide?
2-[(2R,3aS,8aS)-2-benzyl-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 476.62 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3aS,8aS)-2-benzyl-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 110152345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).