2-[(3-hydroxy-1-methylpyrrolidin-3-yl)methylamino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile

C19H25N5O — CID 167761000

IUPAC2-[(3-hydroxy-1-methylpyrrolidin-3-yl)methylamino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile
SMILESCN1CCC(O)(CNc2nc3c(c(C#N)c2C#N)CCCCCC3)C1
InChIInChI=1S/C19H25N5O/c1-24-9-8-19(25,13-24)12-22-18-16(11-21)15(10-20)14-6-4-2-3-5-7-17(14)23-18/h25H,2-9,12-13H2,1H3,(H,22,23)
InChIKeyLPYZDHWDMZAGOH-UHFFFAOYSA-N
MW339.44 g/mol
LogP1.96
Rot. Bonds3

About 2-[(3-hydroxy-1-methylpyrrolidin-3-yl)methylamino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile

2-[(3-hydroxy-1-methylpyrrolidin-3-yl)methylamino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile (PubChem CID 167761000) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-[(3-hydroxy-1-methylpyrrolidin-3-yl)methylamino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile.

Molecular Properties

Compound Name2-[(3-hydroxy-1-methylpyrrolidin-3-yl)methylamino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile
PubChem CID167761000
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name2-[(3-hydroxy-1-methylpyrrolidin-3-yl)methylamino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile
SMILESCN1CCC(O)(CNc2nc3c(c(C#N)c2C#N)CCCCCC3)C1
InChIInChI=1S/C19H25N5O/c1-24-9-8-19(25,13-24)12-22-18-16(11-21)15(10-20)14-6-4-2-3-5-7-17(14)23-18/h25H,2-9,12-13H2,1H3,(H,22,23)
InChIKeyLPYZDHWDMZAGOH-UHFFFAOYSA-N
XLogP1.96
TPSA95.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(2R)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile
CID 100639693
2-[(2-amino-3-pyridinyl)methylamino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile
CID 122153997
2-[3-(2,2-difluoroethyl)azetidin-1-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile
CID 128902050
1-[[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115450488
4-[[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]-1-methylpiperidin-4-ol
CID 135098110
3-[(1,4-dimethylpiperidin-4-yl)methylamino]pyrazine-2-carbonitrile
CID 113362481
2-[2-(azepan-1-yl)ethylamino]-4,6-dimethylpyridine-3-carbonitrile
CID 61240776
1-methyl-3-[(thietan-3-ylamino)methyl]pyrrolidin-3-ol
CID 126990341
1-[[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 113311074
3-(2-hydroxyethylamino)-7-methyl-1-pyrrolidin-1-yl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
CID 4885917
(3S)-3-ethyl-1-methylpyrrolidin-3-ol
CID 166166966
N-(3-cyano-4-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)acetamide
CID 711450

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-1-methylpyrrolidin-3-yl)methylamino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile?
The IUPAC name of 2-[(3-hydroxy-1-methylpyrrolidin-3-yl)methylamino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile (CID 167761000) is 2-[(3-hydroxy-1-methylpyrrolidin-3-yl)methylamino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile.
What is the SMILES notation for 2-[(3-hydroxy-1-methylpyrrolidin-3-yl)methylamino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile?
The canonical SMILES for 2-[(3-hydroxy-1-methylpyrrolidin-3-yl)methylamino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile is CN1CCC(O)(CNc2nc3c(c(C#N)c2C#N)CCCCCC3)C1.
What is the InChIKey of 2-[(3-hydroxy-1-methylpyrrolidin-3-yl)methylamino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile?
The InChIKey is LPYZDHWDMZAGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O/c1-24-9-8-19(25,13-24)12-22-18-16(11-21)15(10-20)14-6-4-2-3-5-7-17(14)23-18/h25H,2-9,12-13H2,1H3,(H,22,23).
What are the key properties of 2-[(3-hydroxy-1-methylpyrrolidin-3-yl)methylamino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile?
2-[(3-hydroxy-1-methylpyrrolidin-3-yl)methylamino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile has a molecular weight of 339.44 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-1-methylpyrrolidin-3-yl)methylamino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile is sourced from PubChem (CID 167761000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).