2-[(3S,3aR,7aS)-7a-acetamido-2-acetyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(2-phenoxyethyl)acetamide

C27H34N4O4 — CID 129454176

IUPAC2-[(3S,3aR,7aS)-7a-acetamido-2-acetyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(2-phenoxyethyl)acetamide
SMILESCC(=O)N[C@@]12CCN(CC(=O)NCCOc3ccccc3)C[C@@H]1[C@@H](c1ccccc1)N(C(C)=O)C2
InChIInChI=1S/C27H34N4O4/c1-20(32)29-27-13-15-30(18-25(34)28-14-16-35-23-11-7-4-8-12-23)17-24(27)26(31(19-27)21(2)33)22-9-5-3-6-10-22/h3-12,24,26H,13-19H2,1-2H3,(H,28,34)(H,29,32)/t24-,26-,27-/m1/s1
InChIKeyCZMLZXSVLTWVAN-ZRJLEYOISA-N
MW478.59 g/mol
LogP1.98
Rot. Bonds8

About 2-[(3S,3aR,7aS)-7a-acetamido-2-acetyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(2-phenoxyethyl)acetamide

2-[(3S,3aR,7aS)-7a-acetamido-2-acetyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(2-phenoxyethyl)acetamide (PubChem CID 129454176) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is 2-[(3S,3aR,7aS)-7a-acetamido-2-acetyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(2-phenoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(3S,3aR,7aS)-7a-acetamido-2-acetyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(2-phenoxyethyl)acetamide
PubChem CID129454176
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Name2-[(3S,3aR,7aS)-7a-acetamido-2-acetyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(2-phenoxyethyl)acetamide
SMILESCC(=O)N[C@@]12CCN(CC(=O)NCCOc3ccccc3)C[C@@H]1[C@@H](c1ccccc1)N(C(C)=O)C2
InChIInChI=1S/C27H34N4O4/c1-20(32)29-27-13-15-30(18-25(34)28-14-16-35-23-11-7-4-8-12-23)17-24(27)26(31(19-27)21(2)33)22-9-5-3-6-10-22/h3-12,24,26H,13-19H2,1-2H3,(H,28,34)(H,29,32)/t24-,26-,27-/m1/s1
InChIKeyCZMLZXSVLTWVAN-ZRJLEYOISA-N
XLogP1.98
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(3S,3aR,7aS)-7a-acetamido-2-acetyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 110076482
N-[(3S,3aR,7aS)-2-acetyl-5-(cyclobutylmethyl)-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide
CID 110137790
N-[(3S,3aR,7aS)-2-acetyl-5-(cyclopentanecarbonyl)-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide
CID 110137933
2-[3-(methylamino)pyrrolidin-1-yl]-N-(2-phenoxyethyl)acetamide
CID 81493988
1-[2-oxo-2-(2-phenoxyethylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 63030488
2-[[(3R)-3-methyl-1-[2-oxo-2-(2-phenoxyethylamino)ethyl]pyrrolidin-3-yl]amino]acetic acid
CID 129323811
2-[(3R)-3-aminopyrrolidin-1-yl]-N-(2-phenoxyethyl)acetamide;hydrochloride
CID 119905333
2-[3-(methylaminomethyl)pyrrolidin-1-yl]-N-(2-phenoxyethyl)acetamide;hydrochloride
CID 119922080
2-(3-aminopiperidin-1-yl)-N-(2-phenoxyethyl)acetamide;hydrochloride
CID 119910163
2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(2-phenoxyethyl)acetamide;hydrochloride
CID 120663762
2-[4-(3,3-dimethylbutyl)piperazin-1-yl]-N-(2-phenoxyethyl)acetamide
CID 60537932
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-phenoxyethyl)acetamide
CID 18196239

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,3aR,7aS)-7a-acetamido-2-acetyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(2-phenoxyethyl)acetamide?
The IUPAC name of 2-[(3S,3aR,7aS)-7a-acetamido-2-acetyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(2-phenoxyethyl)acetamide (CID 129454176) is 2-[(3S,3aR,7aS)-7a-acetamido-2-acetyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(2-phenoxyethyl)acetamide.
What is the SMILES notation for 2-[(3S,3aR,7aS)-7a-acetamido-2-acetyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(2-phenoxyethyl)acetamide?
The canonical SMILES for 2-[(3S,3aR,7aS)-7a-acetamido-2-acetyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(2-phenoxyethyl)acetamide is CC(=O)N[C@@]12CCN(CC(=O)NCCOc3ccccc3)C[C@@H]1[C@@H](c1ccccc1)N(C(C)=O)C2.
What is the InChIKey of 2-[(3S,3aR,7aS)-7a-acetamido-2-acetyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(2-phenoxyethyl)acetamide?
The InChIKey is CZMLZXSVLTWVAN-ZRJLEYOISA-N. The full InChI is InChI=1S/C27H34N4O4/c1-20(32)29-27-13-15-30(18-25(34)28-14-16-35-23-11-7-4-8-12-23)17-24(27)26(31(19-27)21(2)33)22-9-5-3-6-10-22/h3-12,24,26H,13-19H2,1-2H3,(H,28,34)(H,29,32)/t24-,26-,27-/m1/s1.
What are the key properties of 2-[(3S,3aR,7aS)-7a-acetamido-2-acetyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(2-phenoxyethyl)acetamide?
2-[(3S,3aR,7aS)-7a-acetamido-2-acetyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(2-phenoxyethyl)acetamide has a molecular weight of 478.59 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,3aR,7aS)-7a-acetamido-2-acetyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(2-phenoxyethyl)acetamide is sourced from PubChem (CID 129454176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).