(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

C20H27N3O3 — CID 97386664

IUPAC(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
SMILESCOCCN1C[C@@H]2CN(Cc3cccc(C#N)c3)CCC[C@]2(C(=O)O)C1
InChIInChI=1S/C20H27N3O3/c1-26-9-8-23-14-18-13-22(7-3-6-20(18,15-23)19(24)25)12-17-5-2-4-16(10-17)11-21/h2,4-5,10,18H,3,6-9,12-15H2,1H3,(H,24,25)/t18-,20-/m0/s1
InChIKeyHINVQKRQXIIUNL-ICSRJNTNSA-N
MW357.45 g/mol
LogP1.80
Rot. Bonds6

About (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

(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 (PubChem CID 97386664) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97386664
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name(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
SMILESCOCCN1C[C@@H]2CN(Cc3cccc(C#N)c3)CCC[C@]2(C(=O)O)C1
InChIInChI=1S/C20H27N3O3/c1-26-9-8-23-14-18-13-22(7-3-6-20(18,15-23)19(24)25)12-17-5-2-4-16(10-17)11-21/h2,4-5,10,18H,3,6-9,12-15H2,1H3,(H,24,25)/t18-,20-/m0/s1
InChIKeyHINVQKRQXIIUNL-ICSRJNTNSA-N
XLogP1.80
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(3aR,8aR)-2-(2-methoxyethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
CID 155825804
(3aR,6aR)-5-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133116768
3-[[(3R)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile
CID 99926603
3-[[(3S)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile
CID 99926601
(3aS,6aS)-5-[(4-chloro-3-fluorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72931217
3-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile
CID 113343968
(3aS,8aS)-2-(2-methoxyethyl)-5-(thiophene-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 124790409
ethyl (3aS,8aS)-2-(2-methoxyethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 124797715
3-[[(3S)-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 99930194
(3aS,6aR)-2-[[4-(2-methoxyethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045354
3-[[(6S)-10-(2-methoxyethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzonitrile
CID 97204100

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCN1C[C@@H]2CN(Cc3cccc(C#N)c3)CCC[C@]2(C(=O)O)C1.
What is the InChIKey of (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?
The InChIKey is HINVQKRQXIIUNL-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-26-9-8-23-14-18-13-22(7-3-6-20(18,15-23)19(24)25)12-17-5-2-4-16(10-17)11-21/h2,4-5,10,18H,3,6-9,12-15H2,1H3,(H,24,25)/t18-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 357.45 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97386664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).