4-[8-(4-amino-3-methoxypiperidin-1-yl)-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile

C26H31N7O — CID 146271551

IUPAC4-[8-(4-amino-3-methoxypiperidin-1-yl)-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile
SMILESCOC1CN(c2ccc3c(c2)CN2C(C)CN(c4ccc(C#N)n5nccc45)CC32)CCC1N
InChIInChI=1S/C26H31N7O/c1-17-13-31(23-6-4-20(12-27)33-24(23)7-9-29-33)15-25-21-5-3-19(11-18(21)14-32(17)25)30-10-8-22(28)26(16-30)34-2/h3-7,9,11,17,22,25-26H,8,10,13-16,28H2,1-2H3
InChIKeyVFGSOXDITYVSLP-UHFFFAOYSA-N
MW457.58 g/mol
LogP2.52
Rot. Bonds3

About 4-[8-(4-amino-3-methoxypiperidin-1-yl)-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile

4-[8-(4-amino-3-methoxypiperidin-1-yl)-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile (PubChem CID 146271551) has the molecular formula C26H31N7O and a molecular weight of 457.58 g/mol. Its IUPAC name is 4-[8-(4-amino-3-methoxypiperidin-1-yl)-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile.

Molecular Properties

Compound Name4-[8-(4-amino-3-methoxypiperidin-1-yl)-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile
PubChem CID146271551
Molecular FormulaC26H31N7O
Molecular Weight457.58 g/mol
Exact Mass457.26
IUPAC Name4-[8-(4-amino-3-methoxypiperidin-1-yl)-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile
SMILESCOC1CN(c2ccc3c(c2)CN2C(C)CN(c4ccc(C#N)n5nccc45)CC32)CCC1N
InChIInChI=1S/C26H31N7O/c1-17-13-31(23-6-4-20(12-27)33-24(23)7-9-29-33)15-25-21-5-3-19(11-18(21)14-32(17)25)30-10-8-22(28)26(16-30)34-2/h3-7,9,11,17,22,25-26H,8,10,13-16,28H2,1-2H3
InChIKeyVFGSOXDITYVSLP-UHFFFAOYSA-N
XLogP2.52
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-(4-methyl-8-pyrrolidin-1-yl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl)pyrazolo[1,5-a]pyridine-7-carbonitrile
CID 146271665
5-(4-methyl-8-pyrrolidin-1-yl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl)quinoline-8-carbonitrile
CID 146271505
4-(4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl)pyrazolo[1,5-a]pyridine-7-carbonitrile
CID 155206125
5-[4-methyl-8-(6-methyl-1,4-diazepan-1-yl)-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoline-8-carbonitrile
CID 153371975
5-[(4R,10bS)-8-[(6R)-6-hydroxy-1,4-diazepan-1-yl]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoline-8-carbonitrile
CID 146271590
5-[(4R,10bS)-8-(2,6-diazaspiro[3.3]heptan-2-yl)-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoline-8-carbonitrile
CID 155775638
4-[(2R,6S)-2-methyl-6-[(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methyl]morpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile
CID 146442918
5-[(4R,10bS)-8-[[(3R,4R)-4-methoxypyrrolidin-3-yl]amino]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoline-8-carbonitrile
CID 146271460
5-[8-[(4-methoxypyrrolidin-3-yl)amino]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoline-8-carbonitrile
CID 146271478
2-(7-cyanopyrazolo[1,5-a]pyridin-4-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-8-carboxylic acid;2,2-dimethylbutane
CID 155708037
4-[(3S,5S)-3-[(3S)-3-amino-2-oxobutyl]-5-methylpiperidin-1-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile
CID 163463321
4-[(4R,10bS)-8-[(6S)-6-hydroxy-1,4-diazepan-1-yl]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]-3-[(Z)-3-iminoprop-1-enyl]benzonitrile
CID 162488627

Frequently Asked Questions

What is the IUPAC name of 4-[8-(4-amino-3-methoxypiperidin-1-yl)-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile?
The IUPAC name of 4-[8-(4-amino-3-methoxypiperidin-1-yl)-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile (CID 146271551) is 4-[8-(4-amino-3-methoxypiperidin-1-yl)-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile.
What is the SMILES notation for 4-[8-(4-amino-3-methoxypiperidin-1-yl)-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile?
The canonical SMILES for 4-[8-(4-amino-3-methoxypiperidin-1-yl)-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile is COC1CN(c2ccc3c(c2)CN2C(C)CN(c4ccc(C#N)n5nccc45)CC32)CCC1N.
What is the InChIKey of 4-[8-(4-amino-3-methoxypiperidin-1-yl)-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile?
The InChIKey is VFGSOXDITYVSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O/c1-17-13-31(23-6-4-20(12-27)33-24(23)7-9-29-33)15-25-21-5-3-19(11-18(21)14-32(17)25)30-10-8-22(28)26(16-30)34-2/h3-7,9,11,17,22,25-26H,8,10,13-16,28H2,1-2H3.
What are the key properties of 4-[8-(4-amino-3-methoxypiperidin-1-yl)-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile?
4-[8-(4-amino-3-methoxypiperidin-1-yl)-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile has a molecular weight of 457.58 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(4-amino-3-methoxypiperidin-1-yl)-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile is sourced from PubChem (CID 146271551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).