2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-methylquinoline-3-carbonitrile

C17H18N4 — CID 146040979

IUPAC2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-methylquinoline-3-carbonitrile
SMILESCc1c(C#N)c(N2C[C@@H]3CCN[C@@H]3C2)nc2ccccc12
InChIInChI=1S/C17H18N4/c1-11-13-4-2-3-5-15(13)20-17(14(11)8-18)21-9-12-6-7-19-16(12)10-21/h2-5,12,16,19H,6-7,9-10H2,1H3/t12-,16+/m0/s1
InChIKeyGPOBGRCFGVHUIV-BLLLJJGKSA-N
MW278.36 g/mol
LogP2.21
Rot. Bonds1

About 2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-methylquinoline-3-carbonitrile

2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-methylquinoline-3-carbonitrile (PubChem CID 146040979) has the molecular formula C17H18N4 and a molecular weight of 278.36 g/mol. Its IUPAC name is 2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-methylquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-methylquinoline-3-carbonitrile
PubChem CID146040979
Molecular FormulaC17H18N4
Molecular Weight278.36 g/mol
Exact Mass278.15
IUPAC Name2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-methylquinoline-3-carbonitrile
SMILESCc1c(C#N)c(N2C[C@@H]3CCN[C@@H]3C2)nc2ccccc12
InChIInChI=1S/C17H18N4/c1-11-13-4-2-3-5-15(13)20-17(14(11)8-18)21-9-12-6-7-19-16(12)10-21/h2-5,12,16,19H,6-7,9-10H2,1H3/t12-,16+/m0/s1
InChIKeyGPOBGRCFGVHUIV-BLLLJJGKSA-N
XLogP2.21
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-methylquinoline-3-carbonitrile with MolForge

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Related Compounds

2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylquinoline-3-carbonitrile
CID 146039990
4-methyl-2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]quinoline-3-carbonitrile
CID 155913465
2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-4-methylquinoline-3-carbonitrile
CID 146045706
N-[1-(3-cyano-4-methylquinolin-2-yl)piperidin-3-yl]acetamide
CID 146038812
2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-4-methylquinoline-3-carbonitrile
CID 146040945
2-(1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-4-methylquinoline-3-carbonitrile
CID 146040565
6-(5-methyl-6-phenylpyrimidin-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 141392231
6-naphthalen-1-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 66770986
6-(5-phenyl-1H-1,2,4-triazol-3-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102793630
5-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-7-chloropyrido[3,4-b]pyrazine
CID 129387464
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-chlorobenzonitrile
CID 102683821
(4aS,7aS)-6-(6-methyl-3-nitro-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683949

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-methylquinoline-3-carbonitrile?
The IUPAC name of 2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-methylquinoline-3-carbonitrile (CID 146040979) is 2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-methylquinoline-3-carbonitrile.
What is the SMILES notation for 2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-methylquinoline-3-carbonitrile?
The canonical SMILES for 2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-methylquinoline-3-carbonitrile is Cc1c(C#N)c(N2C[C@@H]3CCN[C@@H]3C2)nc2ccccc12.
What is the InChIKey of 2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-methylquinoline-3-carbonitrile?
The InChIKey is GPOBGRCFGVHUIV-BLLLJJGKSA-N. The full InChI is InChI=1S/C17H18N4/c1-11-13-4-2-3-5-15(13)20-17(14(11)8-18)21-9-12-6-7-19-16(12)10-21/h2-5,12,16,19H,6-7,9-10H2,1H3/t12-,16+/m0/s1.
What are the key properties of 2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-methylquinoline-3-carbonitrile?
2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-methylquinoline-3-carbonitrile has a molecular weight of 278.36 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-methylquinoline-3-carbonitrile is sourced from PubChem (CID 146040979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).