(3aS,8aR)-2-acetyl-5-[(3-cyanophenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid

C19H23N3O3 — CID 97386691

IUPAC(3aS,8aR)-2-acetyl-5-[(3-cyanophenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
SMILESCC(=O)N1C[C@@H]2CN(Cc3cccc(C#N)c3)CCC[C@]2(C(=O)O)C1
InChIInChI=1S/C19H23N3O3/c1-14(23)22-12-17-11-21(7-3-6-19(17,13-22)18(24)25)10-16-5-2-4-15(8-16)9-20/h2,4-5,8,17H,3,6-7,10-13H2,1H3,(H,24,25)/t17-,19-/m0/s1
InChIKeyKRYOMHONTOKRRY-HKUYNNGSSA-N
MW341.41 g/mol
LogP1.70
Rot. Bonds3

About (3aS,8aR)-2-acetyl-5-[(3-cyanophenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid

(3aS,8aR)-2-acetyl-5-[(3-cyanophenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid (PubChem CID 97386691) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is (3aS,8aR)-2-acetyl-5-[(3-cyanophenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid.

Molecular Properties

Compound Name(3aS,8aR)-2-acetyl-5-[(3-cyanophenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
PubChem CID97386691
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name(3aS,8aR)-2-acetyl-5-[(3-cyanophenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
SMILESCC(=O)N1C[C@@H]2CN(Cc3cccc(C#N)c3)CCC[C@]2(C(=O)O)C1
InChIInChI=1S/C19H23N3O3/c1-14(23)22-12-17-11-21(7-3-6-19(17,13-22)18(24)25)10-16-5-2-4-15(8-16)9-20/h2,4-5,8,17H,3,6-7,10-13H2,1H3,(H,24,25)/t17-,19-/m0/s1
InChIKeyKRYOMHONTOKRRY-HKUYNNGSSA-N
XLogP1.70
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,8aR)-2-acetyl-5-[(3-cyanophenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid with MolForge

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Related Compounds

(3aS,8aR)-5-[(3-cyanophenyl)methyl]-2-(2-methoxyethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 97386664
3-[[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile
CID 91925038
3-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile
CID 113343968
3-[[(3S)-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 99930194
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881
(3aR,8aR)-2-acetyl-5-(pyridine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 97386694
4-[(9-acetyl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile
CID 3233592
(3aS,8aS)-2-acetyl-5-(5-methylfuran-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 124801011
3-[[(3S)-3-[(4R)-1,4-dimethyl-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl]methyl]benzonitrile
CID 97090059
3-[(4,4-diethylpiperidin-1-yl)methyl]benzonitrile
CID 63160566
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
3-[(3,3-diethylazetidin-1-yl)methyl]benzonitrile
CID 79687926

Frequently Asked Questions

What is the IUPAC name of (3aS,8aR)-2-acetyl-5-[(3-cyanophenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The IUPAC name of (3aS,8aR)-2-acetyl-5-[(3-cyanophenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid (CID 97386691) is (3aS,8aR)-2-acetyl-5-[(3-cyanophenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid.
What is the SMILES notation for (3aS,8aR)-2-acetyl-5-[(3-cyanophenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The canonical SMILES for (3aS,8aR)-2-acetyl-5-[(3-cyanophenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid is CC(=O)N1C[C@@H]2CN(Cc3cccc(C#N)c3)CCC[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,8aR)-2-acetyl-5-[(3-cyanophenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The InChIKey is KRYOMHONTOKRRY-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-14(23)22-12-17-11-21(7-3-6-19(17,13-22)18(24)25)10-16-5-2-4-15(8-16)9-20/h2,4-5,8,17H,3,6-7,10-13H2,1H3,(H,24,25)/t17-,19-/m0/s1.
What are the key properties of (3aS,8aR)-2-acetyl-5-[(3-cyanophenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
(3aS,8aR)-2-acetyl-5-[(3-cyanophenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid has a molecular weight of 341.41 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aR)-2-acetyl-5-[(3-cyanophenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid is sourced from PubChem (CID 97386691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).