6-[5-(1-phenylcyclopropanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile

C22H22N4O — CID 146074963

IUPAC6-[5-(1-phenylcyclopropanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CC3CN(C(=O)C4(c5ccccc5)CC4)CC3C2)nc1
InChIInChI=1S/C22H22N4O/c23-10-16-6-7-20(24-11-16)25-12-17-14-26(15-18(17)13-25)21(27)22(8-9-22)19-4-2-1-3-5-19/h1-7,11,17-18H,8-9,12-15H2
InChIKeyUSSZMVRCZUKYLR-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.58
Rot. Bonds3

About 6-[5-(1-phenylcyclopropanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile

6-[5-(1-phenylcyclopropanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile (PubChem CID 146074963) has the molecular formula C22H22N4O and a molecular weight of 358.44 g/mol. Its IUPAC name is 6-[5-(1-phenylcyclopropanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[5-(1-phenylcyclopropanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile
PubChem CID146074963
Molecular FormulaC22H22N4O
Molecular Weight358.44 g/mol
Exact Mass358.18
IUPAC Name6-[5-(1-phenylcyclopropanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CC3CN(C(=O)C4(c5ccccc5)CC4)CC3C2)nc1
InChIInChI=1S/C22H22N4O/c23-10-16-6-7-20(24-11-16)25-12-17-14-26(15-18(17)13-25)21(27)22(8-9-22)19-4-2-1-3-5-19/h1-7,11,17-18H,8-9,12-15H2
InChIKeyUSSZMVRCZUKYLR-UHFFFAOYSA-N
XLogP2.58
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[5-(3,3-difluorocyclobutanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile
CID 146080045
6-(5-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-3-carbonitrile
CID 163351951
N-(5-cyano-2-pyridinyl)-1-phenylcyclopropane-1-carboxamide
CID 62880545
6-[5-(5-methyl-1,2-oxazole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile
CID 146080152
6-[(3aS,6aR)-4-oxo-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile
CID 124784298
3-(5-cyano-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 170168129
2-[1-(5-cyano-2-pyridinyl)azetidin-3-yl]propanoic acid
CID 116681902
6-[4-(3-phenylcyclobutanecarbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 56820268
6-(4-benzoylpiperidin-1-yl)pyridine-3-carbonitrile
CID 26035276
6-[5-(3-fluoro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile
CID 163348113
4-(5-cyano-2-pyridinyl)-N-phenylpiperazine-1-carboxamide
CID 2746537
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-phenylcyclopropyl)methanone
CID 102679631

Frequently Asked Questions

What is the IUPAC name of 6-[5-(1-phenylcyclopropanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[5-(1-phenylcyclopropanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile (CID 146074963) is 6-[5-(1-phenylcyclopropanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[5-(1-phenylcyclopropanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[5-(1-phenylcyclopropanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CC3CN(C(=O)C4(c5ccccc5)CC4)CC3C2)nc1.
What is the InChIKey of 6-[5-(1-phenylcyclopropanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile?
The InChIKey is USSZMVRCZUKYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c23-10-16-6-7-20(24-11-16)25-12-17-14-26(15-18(17)13-25)21(27)22(8-9-22)19-4-2-1-3-5-19/h1-7,11,17-18H,8-9,12-15H2.
What are the key properties of 6-[5-(1-phenylcyclopropanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile?
6-[5-(1-phenylcyclopropanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile has a molecular weight of 358.44 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(1-phenylcyclopropanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 146074963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).