4-[3-[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-5-methyl-1,2,4-triazin-6-yl]-3-hydroxybenzonitrile

C19H22N6O — CID 170734022

IUPAC4-[3-[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-5-methyl-1,2,4-triazin-6-yl]-3-hydroxybenzonitrile
SMILESCc1nc(N2CC[C@@H]3CCN(C)C[C@@H]32)nnc1-c1ccc(C#N)cc1O
InChIInChI=1S/C19H22N6O/c1-12-18(15-4-3-13(10-20)9-17(15)26)22-23-19(21-12)25-8-6-14-5-7-24(2)11-16(14)25/h3-4,9,14,16,26H,5-8,11H2,1-2H3/t14-,16-/m0/s1
InChIKeyMKCHQYAKPRRAPS-HOCLYGCPSA-N
MW350.43 g/mol
LogP1.95
Rot. Bonds2

About 4-[3-[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-5-methyl-1,2,4-triazin-6-yl]-3-hydroxybenzonitrile

4-[3-[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-5-methyl-1,2,4-triazin-6-yl]-3-hydroxybenzonitrile (PubChem CID 170734022) has the molecular formula C19H22N6O and a molecular weight of 350.43 g/mol. Its IUPAC name is 4-[3-[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-5-methyl-1,2,4-triazin-6-yl]-3-hydroxybenzonitrile.

Molecular Properties

Compound Name4-[3-[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-5-methyl-1,2,4-triazin-6-yl]-3-hydroxybenzonitrile
PubChem CID170734022
Molecular FormulaC19H22N6O
Molecular Weight350.43 g/mol
Exact Mass350.19
IUPAC Name4-[3-[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-5-methyl-1,2,4-triazin-6-yl]-3-hydroxybenzonitrile
SMILESCc1nc(N2CC[C@@H]3CCN(C)C[C@@H]32)nnc1-c1ccc(C#N)cc1O
InChIInChI=1S/C19H22N6O/c1-12-18(15-4-3-13(10-20)9-17(15)26)22-23-19(21-12)25-8-6-14-5-7-24(2)11-16(14)25/h3-4,9,14,16,26H,5-8,11H2,1-2H3/t14-,16-/m0/s1
InChIKeyMKCHQYAKPRRAPS-HOCLYGCPSA-N
XLogP1.95
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[3-[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-5-methyl-1,2,4-triazin-6-yl]-3-hydroxybenzonitrile with MolForge

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Related Compounds

3-hydroxy-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]benzonitrile
CID 171826589
5-ethynyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol
CID 168973458
3-hydroxy-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-7-oxo-5,6-dihydropyrido[2,3-c]pyridazin-3-yl]benzonitrile
CID 171826888
3-methyl-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile
CID 171826859
6-[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-methyl-[1,2,4]triazolo[1,5-b]pyridazine
CID 124881315
3-hydroxy-4-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[4,5-d]pyridazin-4-yl]benzonitrile
CID 174266714
(3S,3aS,6aR)-1-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-ol
CID 171553491
3-hydroxy-4-[1-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[4,5-d]pyridazin-7-yl]benzonitrile
CID 174266635
2-[3-[(2S)-2-(1-hydroxycyclopropyl)pyrrolidin-1-yl]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 171553360
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
4-[4-[(5,5-difluoro-1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-3-hydroxybenzonitrile
CID 175368116
5-hydroxy-6-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]pyridine-3-carbonitrile
CID 170382205

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-5-methyl-1,2,4-triazin-6-yl]-3-hydroxybenzonitrile?
The IUPAC name of 4-[3-[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-5-methyl-1,2,4-triazin-6-yl]-3-hydroxybenzonitrile (CID 170734022) is 4-[3-[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-5-methyl-1,2,4-triazin-6-yl]-3-hydroxybenzonitrile.
What is the SMILES notation for 4-[3-[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-5-methyl-1,2,4-triazin-6-yl]-3-hydroxybenzonitrile?
The canonical SMILES for 4-[3-[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-5-methyl-1,2,4-triazin-6-yl]-3-hydroxybenzonitrile is Cc1nc(N2CC[C@@H]3CCN(C)C[C@@H]32)nnc1-c1ccc(C#N)cc1O.
What is the InChIKey of 4-[3-[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-5-methyl-1,2,4-triazin-6-yl]-3-hydroxybenzonitrile?
The InChIKey is MKCHQYAKPRRAPS-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H22N6O/c1-12-18(15-4-3-13(10-20)9-17(15)26)22-23-19(21-12)25-8-6-14-5-7-24(2)11-16(14)25/h3-4,9,14,16,26H,5-8,11H2,1-2H3/t14-,16-/m0/s1.
What are the key properties of 4-[3-[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-5-methyl-1,2,4-triazin-6-yl]-3-hydroxybenzonitrile?
4-[3-[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-5-methyl-1,2,4-triazin-6-yl]-3-hydroxybenzonitrile has a molecular weight of 350.43 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-5-methyl-1,2,4-triazin-6-yl]-3-hydroxybenzonitrile is sourced from PubChem (CID 170734022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).