1-[(3S,3aS,7aR)-1-(oxane-4-carbonyl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone

C21H28N2O3 — CID 110124552

IUPAC1-[(3S,3aS,7aR)-1-(oxane-4-carbonyl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccccc1)CN2C(=O)C1CCOCC1
InChIInChI=1S/C21H28N2O3/c1-15(24)22-10-7-20-19(13-22)18(16-5-3-2-4-6-16)14-23(20)21(25)17-8-11-26-12-9-17/h2-6,17-20H,7-14H2,1H3/t18-,19-,20-/m1/s1
InChIKeyAEXNOIFCFXDOAZ-VAMGGRTRSA-N
MW356.47 g/mol
LogP2.28
Rot. Bonds2

About 1-[(3S,3aS,7aR)-1-(oxane-4-carbonyl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone

1-[(3S,3aS,7aR)-1-(oxane-4-carbonyl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone (PubChem CID 110124552) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[(3S,3aS,7aR)-1-(oxane-4-carbonyl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,3aS,7aR)-1-(oxane-4-carbonyl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone
PubChem CID110124552
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name1-[(3S,3aS,7aR)-1-(oxane-4-carbonyl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccccc1)CN2C(=O)C1CCOCC1
InChIInChI=1S/C21H28N2O3/c1-15(24)22-10-7-20-19(13-22)18(16-5-3-2-4-6-16)14-23(20)21(25)17-8-11-26-12-9-17/h2-6,17-20H,7-14H2,1H3/t18-,19-,20-/m1/s1
InChIKeyAEXNOIFCFXDOAZ-VAMGGRTRSA-N
XLogP2.28
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3S,3aS,7aR)-1-(oxane-4-carbonyl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone with MolForge

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Related Compounds

1-[(3S)-4-(oxane-4-carbonyl)-3-phenylpiperazin-1-yl]ethanone
CID 124947252
[(3S,3aR,6aR)-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-[(2R,4R)-2-ethyloxan-4-yl]methanone
CID 124736634
(3-phenyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-(thian-4-yl)methanone
CID 166224667
1-[(3S,3aS,7aR)-3-phenyl-5-(pyridazine-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 110143084
(4-methyl-2-phenylpiperazin-1-yl)-(oxan-4-yl)methanone
CID 51251992
1-[3-[1-(oxane-4-carbonyl)piperidin-4-yl]-4-(phenoxymethyl)pyrrolidin-1-yl]ethanone
CID 171143517
[(3S,3aS,7aR)-3-(3-methoxyphenyl)-5-(pyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone
CID 92600253
1-[(3S,3aS,7aR)-5-[3-(3-aminopropoxy)benzoyl]-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 110145715
[(3R,3aR,7aS)-3-(4-methoxyphenyl)-5-[(2-methoxyphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclobutylmethanone
CID 92596520
oxan-4-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162633951
cyclopropyl-[(3R,4S)-4-hydroxy-3-phenylpiperidin-1-yl]methanone
CID 13039297
oxan-4-yl-(4-phenylpiperazin-1-yl)methanone
CID 78802039

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,7aR)-1-(oxane-4-carbonyl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[(3S,3aS,7aR)-1-(oxane-4-carbonyl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone (CID 110124552) is 1-[(3S,3aS,7aR)-1-(oxane-4-carbonyl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[(3S,3aS,7aR)-1-(oxane-4-carbonyl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[(3S,3aS,7aR)-1-(oxane-4-carbonyl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone is CC(=O)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccccc1)CN2C(=O)C1CCOCC1.
What is the InChIKey of 1-[(3S,3aS,7aR)-1-(oxane-4-carbonyl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone?
The InChIKey is AEXNOIFCFXDOAZ-VAMGGRTRSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-15(24)22-10-7-20-19(13-22)18(16-5-3-2-4-6-16)14-23(20)21(25)17-8-11-26-12-9-17/h2-6,17-20H,7-14H2,1H3/t18-,19-,20-/m1/s1.
What are the key properties of 1-[(3S,3aS,7aR)-1-(oxane-4-carbonyl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone?
1-[(3S,3aS,7aR)-1-(oxane-4-carbonyl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 356.47 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,7aR)-1-(oxane-4-carbonyl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 110124552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).