N-[(3aS,7aR)-5-(3-phenoxybenzoyl)-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide

C22H25N3O3 — CID 155984068

IUPACN-[(3aS,7aR)-5-(3-phenoxybenzoyl)-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide
SMILESCC(=O)N[C@]12CNC[C@H]1CCN(C(=O)c1cccc(Oc3ccccc3)c1)C2
InChIInChI=1S/C22H25N3O3/c1-16(26)24-22-14-23-13-18(22)10-11-25(15-22)21(27)17-6-5-9-20(12-17)28-19-7-3-2-4-8-19/h2-9,12,18,23H,10-11,13-15H2,1H3,(H,24,26)/t18-,22+/m1/s1
InChIKeyIKIDDAUJHHUGHD-GCJKJVERSA-N
MW379.46 g/mol
LogP2.42
Rot. Bonds4

About N-[(3aS,7aR)-5-(3-phenoxybenzoyl)-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide

N-[(3aS,7aR)-5-(3-phenoxybenzoyl)-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide (PubChem CID 155984068) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[(3aS,7aR)-5-(3-phenoxybenzoyl)-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,7aR)-5-(3-phenoxybenzoyl)-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide
PubChem CID155984068
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC NameN-[(3aS,7aR)-5-(3-phenoxybenzoyl)-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide
SMILESCC(=O)N[C@]12CNC[C@H]1CCN(C(=O)c1cccc(Oc3ccccc3)c1)C2
InChIInChI=1S/C22H25N3O3/c1-16(26)24-22-14-23-13-18(22)10-11-25(15-22)21(27)17-6-5-9-20(12-17)28-19-7-3-2-4-8-19/h2-9,12,18,23H,10-11,13-15H2,1H3,(H,24,26)/t18-,22+/m1/s1
InChIKeyIKIDDAUJHHUGHD-GCJKJVERSA-N
XLogP2.42
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3aS,7aR)-5-(3-phenoxybenzoyl)-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide with MolForge

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Related Compounds

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-phenoxyphenyl)methanone
CID 120655666
[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-phenoxyphenyl)methanone
CID 155499464
(7-methyl-1-oxo-1,4-thiazepan-4-yl)-(3-phenoxyphenyl)methanone
CID 166228281
[3-(aminomethyl)pyrrolidin-1-yl]-(3-phenoxyphenyl)methanone
CID 126782744
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-phenoxyphenyl)methanone;hydrochloride
CID 120806066
1-[4-[1-[3-(4-methylphenoxy)benzoyl]piperidin-4-yl]phenyl]ethanone
CID 71211978
N-(5-bromo-2-pyridinyl)-1-(3-phenoxybenzoyl)piperidine-4-carboxamide
CID 55815692
[2-(aminomethyl)piperidin-1-yl]-(3-phenoxyphenyl)methanone;hydrochloride
CID 119467327
N-[(1S,3aS,7aR)-5-(6-methylpyridine-3-carbonyl)-1-phenyl-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide
CID 110137665
[3-(aminomethyl)azetidin-1-yl]-(3-phenoxyphenyl)methanone
CID 71730904
(4-amino-3,3-dimethylpiperidin-1-yl)-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride
CID 120814399
[3-(4-fluorophenoxy)phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90586932

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,7aR)-5-(3-phenoxybenzoyl)-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide?
The IUPAC name of N-[(3aS,7aR)-5-(3-phenoxybenzoyl)-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide (CID 155984068) is N-[(3aS,7aR)-5-(3-phenoxybenzoyl)-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide.
What is the SMILES notation for N-[(3aS,7aR)-5-(3-phenoxybenzoyl)-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide?
The canonical SMILES for N-[(3aS,7aR)-5-(3-phenoxybenzoyl)-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide is CC(=O)N[C@]12CNC[C@H]1CCN(C(=O)c1cccc(Oc3ccccc3)c1)C2.
What is the InChIKey of N-[(3aS,7aR)-5-(3-phenoxybenzoyl)-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide?
The InChIKey is IKIDDAUJHHUGHD-GCJKJVERSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-16(26)24-22-14-23-13-18(22)10-11-25(15-22)21(27)17-6-5-9-20(12-17)28-19-7-3-2-4-8-19/h2-9,12,18,23H,10-11,13-15H2,1H3,(H,24,26)/t18-,22+/m1/s1.
What are the key properties of N-[(3aS,7aR)-5-(3-phenoxybenzoyl)-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide?
N-[(3aS,7aR)-5-(3-phenoxybenzoyl)-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide has a molecular weight of 379.46 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,7aR)-5-(3-phenoxybenzoyl)-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide is sourced from PubChem (CID 155984068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).