6-[4-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile

C23H28N6 — CID 24743685

IUPAC6-[4-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCN1C[C@H]2CCN(c3ccc(N4CCN(c5ccc(C#N)cn5)CC4)cc3)[C@H]2C1
InChIInChI=1S/C23H28N6/c1-26-16-19-8-9-29(22(19)17-26)21-5-3-20(4-6-21)27-10-12-28(13-11-27)23-7-2-18(14-24)15-25-23/h2-7,15,19,22H,8-13,16-17H2,1H3/t19-,22+/m1/s1
InChIKeyKRKDQAYZLKOABY-KNQAVFIVSA-N
MW388.52 g/mol
LogP2.42
Rot. Bonds3

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

6-[4-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 24743685) has the molecular formula C23H28N6 and a molecular weight of 388.52 g/mol. Its IUPAC name is 6-[4-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID24743685
Molecular FormulaC23H28N6
Molecular Weight388.52 g/mol
Exact Mass388.24
IUPAC Name6-[4-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCN1C[C@H]2CCN(c3ccc(N4CCN(c5ccc(C#N)cn5)CC4)cc3)[C@H]2C1
InChIInChI=1S/C23H28N6/c1-26-16-19-8-9-29(22(19)17-26)21-5-3-20(4-6-21)27-10-12-28(13-11-27)23-7-2-18(14-24)15-25-23/h2-7,15,19,22H,8-13,16-17H2,1H3/t19-,22+/m1/s1
InChIKeyKRKDQAYZLKOABY-KNQAVFIVSA-N
XLogP2.42
TPSA49.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 6-[4-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile with MolForge

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Related Compounds

(3aR,6aR)-5-methyl-1-[4-(4-pyrimidin-5-ylpiperazin-1-yl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 24743743
1-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]phenyl]-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 87723709
(3aR,6aR)-5-methyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 24743784
6-(4-propan-2-ylpiperidin-1-yl)pyridine-3-carbonitrile
CID 58431342
6-[4-(dimethylamino)piperidin-1-yl]pyridine-3-carbonitrile
CID 43430337
(3aR,6aR)-5-methyl-1-(4-pyridin-4-ylphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 24743514
6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]pyridine-3-carbonitrile
CID 126891739
6-[4-(6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile
CID 139023243
6-[(3R)-3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 95722474
6-[3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 56908017
6-(4-methylazepan-1-yl)pyridine-3-carbonitrile
CID 62045126
6-(3-propan-2-ylpyrrolidin-1-yl)pyridine-3-carbonitrile
CID 112698394

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 24743685) is 6-[4-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile is CN1C[C@H]2CCN(c3ccc(N4CCN(c5ccc(C#N)cn5)CC4)cc3)[C@H]2C1.
What is the InChIKey of 6-[4-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is KRKDQAYZLKOABY-KNQAVFIVSA-N. The full InChI is InChI=1S/C23H28N6/c1-26-16-19-8-9-29(22(19)17-26)21-5-3-20(4-6-21)27-10-12-28(13-11-27)23-7-2-18(14-24)15-25-23/h2-7,15,19,22H,8-13,16-17H2,1H3/t19-,22+/m1/s1.
What are the key properties of 6-[4-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 388.52 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 24743685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).