5-[(4R,7S,8aS)-4-methyl-7-[3-[(5R)-5-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]azetidin-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile

C28H34N8 — CID 170210851

IUPAC5-[(4R,7S,8aS)-4-methyl-7-[3-[(5R)-5-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]azetidin-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1Cc2cnn(C3CN([C@H]4C[C@H]5CN(c6ccc(C#N)c7ncccc67)C[C@@H](C)N5C4)C3)c2CN1
InChIInChI=1S/C28H34N8/c1-18-8-21-11-32-36(27(21)12-31-18)24-15-33(16-24)22-9-23-14-34(13-19(2)35(23)17-22)26-6-5-20(10-29)28-25(26)4-3-7-30-28/h3-7,11,18-19,22-24,31H,8-9,12-17H2,1-2H3/t18-,19-,22+,23+/m1/s1
InChIKeyNHYGSRGVJUWYNO-VKGYTVAMSA-N
MW482.64 g/mol
LogP2.55
Rot. Bonds3

About 5-[(4R,7S,8aS)-4-methyl-7-[3-[(5R)-5-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]azetidin-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile

5-[(4R,7S,8aS)-4-methyl-7-[3-[(5R)-5-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]azetidin-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile (PubChem CID 170210851) has the molecular formula C28H34N8 and a molecular weight of 482.64 g/mol. Its IUPAC name is 5-[(4R,7S,8aS)-4-methyl-7-[3-[(5R)-5-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]azetidin-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(4R,7S,8aS)-4-methyl-7-[3-[(5R)-5-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]azetidin-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
PubChem CID170210851
Molecular FormulaC28H34N8
Molecular Weight482.64 g/mol
Exact Mass482.29
IUPAC Name5-[(4R,7S,8aS)-4-methyl-7-[3-[(5R)-5-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]azetidin-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1Cc2cnn(C3CN([C@H]4C[C@H]5CN(c6ccc(C#N)c7ncccc67)C[C@@H](C)N5C4)C3)c2CN1
InChIInChI=1S/C28H34N8/c1-18-8-21-11-32-36(27(21)12-31-18)24-15-33(16-24)22-9-23-14-34(13-19(2)35(23)17-22)26-6-5-20(10-29)28-25(26)4-3-7-30-28/h3-7,11,18-19,22-24,31H,8-9,12-17H2,1-2H3/t18-,19-,22+,23+/m1/s1
InChIKeyNHYGSRGVJUWYNO-VKGYTVAMSA-N
XLogP2.55
TPSA76.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.64
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[(4R,7S,8aS)-4-methyl-7-[3-[(5R)-5-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]azetidin-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile with MolForge

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Related Compounds

5-[(4R,7R,8aS)-7-amino-4-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 164578646
5-[(4R,7S,8aS)-4-methyl-7-piperazin-1-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile
CID 164578649
5-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155192423
(4R,9aR)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-8-carboxylic acid
CID 155192440
5-[(4R,11aS)-4-methyl-9-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile
CID 167287108
5-[(3S,5R)-3-methyl-5-(methylamino)piperidin-1-yl]quinoline-8-carbonitrile
CID 121411610
5-[(4R,9aS)-4-methyl-8-(2-piperazin-1-yl-4-pyridinyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155205768
5-[4-methyl-8-(2-piperazin-1-yl-4-pyridinyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155205766
5-[(1S,4aS)-8-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]quinoline-8-carbonitrile
CID 163820997
5-[(9aS)-8-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155708046
5-[(1R,4aR)-8-bromo-1,9-dimethyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]quinoline-8-carbonitrile
CID 162721607
5-[(4R,9aS)-8-(2,3-dihydro-1H-isoindol-4-ylmethyl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155206158

Frequently Asked Questions

What is the IUPAC name of 5-[(4R,7S,8aS)-4-methyl-7-[3-[(5R)-5-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]azetidin-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(4R,7S,8aS)-4-methyl-7-[3-[(5R)-5-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]azetidin-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile (CID 170210851) is 5-[(4R,7S,8aS)-4-methyl-7-[3-[(5R)-5-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]azetidin-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(4R,7S,8aS)-4-methyl-7-[3-[(5R)-5-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]azetidin-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(4R,7S,8aS)-4-methyl-7-[3-[(5R)-5-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]azetidin-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile is C[C@@H]1Cc2cnn(C3CN([C@H]4C[C@H]5CN(c6ccc(C#N)c7ncccc67)C[C@@H](C)N5C4)C3)c2CN1.
What is the InChIKey of 5-[(4R,7S,8aS)-4-methyl-7-[3-[(5R)-5-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]azetidin-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile?
The InChIKey is NHYGSRGVJUWYNO-VKGYTVAMSA-N. The full InChI is InChI=1S/C28H34N8/c1-18-8-21-11-32-36(27(21)12-31-18)24-15-33(16-24)22-9-23-14-34(13-19(2)35(23)17-22)26-6-5-20(10-29)28-25(26)4-3-7-30-28/h3-7,11,18-19,22-24,31H,8-9,12-17H2,1-2H3/t18-,19-,22+,23+/m1/s1.
What are the key properties of 5-[(4R,7S,8aS)-4-methyl-7-[3-[(5R)-5-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]azetidin-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile?
5-[(4R,7S,8aS)-4-methyl-7-[3-[(5R)-5-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]azetidin-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile has a molecular weight of 482.64 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R,7S,8aS)-4-methyl-7-[3-[(5R)-5-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]azetidin-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 170210851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).