4-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-2-chlorobenzonitrile

C21H20ClN3O — CID 126451298

IUPAC4-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-2-chlorobenzonitrile
SMILESN#Cc1ccc(-c2cccc(C(=O)N3CCN4CCC[C@@H]4C3)c2)cc1Cl
InChIInChI=1S/C21H20ClN3O/c22-20-12-16(6-7-18(20)13-23)15-3-1-4-17(11-15)21(26)25-10-9-24-8-2-5-19(24)14-25/h1,3-4,6-7,11-12,19H,2,5,8-10,14H2/t19-/m1/s1
InChIKeyMPOVBCOLOAJPQP-LJQANCHMSA-N
MW365.86 g/mol
LogP3.80
Rot. Bonds2

About 4-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-2-chlorobenzonitrile

4-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-2-chlorobenzonitrile (PubChem CID 126451298) has the molecular formula C21H20ClN3O and a molecular weight of 365.86 g/mol. Its IUPAC name is 4-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-2-chlorobenzonitrile
PubChem CID126451298
Molecular FormulaC21H20ClN3O
Molecular Weight365.86 g/mol
Exact Mass365.13
IUPAC Name4-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-2-chlorobenzonitrile
SMILESN#Cc1ccc(-c2cccc(C(=O)N3CCN4CCC[C@@H]4C3)c2)cc1Cl
InChIInChI=1S/C21H20ClN3O/c22-20-12-16(6-7-18(20)13-23)15-3-1-4-17(11-15)21(26)25-10-9-24-8-2-5-19(24)14-25/h1,3-4,6-7,11-12,19H,2,5,8-10,14H2/t19-/m1/s1
InChIKeyMPOVBCOLOAJPQP-LJQANCHMSA-N
XLogP3.80
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-2-chlorobenzonitrile with MolForge

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Related Compounds

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-aminophenyl)methanone;dihydrochloride
CID 119881540
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-bromo-3-chlorophenyl)methanone
CID 81005040
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(6-aminopyrimidin-4-yl)phenyl]methanone
CID 125158709
3-(3-piperidin-1-ylpyrrolidine-1-carbonyl)benzonitrile
CID 63515337
[3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(3-phenylphenyl)methanone
CID 45210373
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-bromophenyl)methanone
CID 49224623
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(2-methylphenyl)phenyl]methanone
CID 99987199
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)benzenecarbothioamide
CID 63151506
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-chloro-4-iodophenyl)methanone
CID 103736039
(3-fluorophenyl)-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]methanone
CID 95333696
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl(3H-benzimidazol-5-yl)methanone
CID 60960326
(3-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 110441496

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-2-chlorobenzonitrile?
The IUPAC name of 4-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-2-chlorobenzonitrile (CID 126451298) is 4-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-2-chlorobenzonitrile?
The canonical SMILES for 4-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-2-chlorobenzonitrile is N#Cc1ccc(-c2cccc(C(=O)N3CCN4CCC[C@@H]4C3)c2)cc1Cl.
What is the InChIKey of 4-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-2-chlorobenzonitrile?
The InChIKey is MPOVBCOLOAJPQP-LJQANCHMSA-N. The full InChI is InChI=1S/C21H20ClN3O/c22-20-12-16(6-7-18(20)13-23)15-3-1-4-17(11-15)21(26)25-10-9-24-8-2-5-19(24)14-25/h1,3-4,6-7,11-12,19H,2,5,8-10,14H2/t19-/m1/s1.
What are the key properties of 4-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-2-chlorobenzonitrile?
4-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-2-chlorobenzonitrile has a molecular weight of 365.86 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-2-chlorobenzonitrile is sourced from PubChem (CID 126451298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).