(2S)-1-[(1R,3S,4S,6R)-6-pyrrolidin-1-yl-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride

C16H26Cl2N4O — CID 69134629

IUPAC(2S)-1-[(1R,3S,4S,6R)-6-pyrrolidin-1-yl-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride
SMILESCl.Cl.N#C[C@@H]1CCCN1C(=O)[C@H]1N[C@@H]2C[C@H]1C[C@H]2N1CCCC1
InChIInChI=1S/C16H24N4O.2ClH/c17-10-12-4-3-7-20(12)16(21)15-11-8-13(18-15)14(9-11)19-5-1-2-6-19;;/h11-15,18H,1-9H2;2*1H/t11-,12-,13+,14+,15-;;/m0../s1
InChIKeyMAZKZGVPZYHZSA-CEAIAROXSA-N
MW361.32 g/mol
LogP1.56
Rot. Bonds2

About (2S)-1-[(1R,3S,4S,6R)-6-pyrrolidin-1-yl-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride

(2S)-1-[(1R,3S,4S,6R)-6-pyrrolidin-1-yl-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride (PubChem CID 69134629) has the molecular formula C16H26Cl2N4O and a molecular weight of 361.32 g/mol. Its IUPAC name is (2S)-1-[(1R,3S,4S,6R)-6-pyrrolidin-1-yl-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride.

Molecular Properties

Compound Name(2S)-1-[(1R,3S,4S,6R)-6-pyrrolidin-1-yl-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride
PubChem CID69134629
Molecular FormulaC16H26Cl2N4O
Molecular Weight361.32 g/mol
Exact Mass360.15
IUPAC Name(2S)-1-[(1R,3S,4S,6R)-6-pyrrolidin-1-yl-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride
SMILESCl.Cl.N#C[C@@H]1CCCN1C(=O)[C@H]1N[C@@H]2C[C@H]1C[C@H]2N1CCCC1
InChIInChI=1S/C16H24N4O.2ClH/c17-10-12-4-3-7-20(12)16(21)15-11-8-13(18-15)14(9-11)19-5-1-2-6-19;;/h11-15,18H,1-9H2;2*1H/t11-,12-,13+,14+,15-;;/m0../s1
InChIKeyMAZKZGVPZYHZSA-CEAIAROXSA-N
XLogP1.56
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(1R,3S,4S,6R)-6-pyrrolidin-1-yl-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride with MolForge

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Related Compounds

(2S)-1-[(1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile
CID 24905399
N-[(1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]acetamide
CID 11162759
2-[[(1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]acetic acid;hydrochloride
CID 69134610
2-[[(1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]acetic acid
CID 69134611
(2S)-1-[(1R,3S,4S,6R)-6-[(2S)-2,3-dihydroxypropoxy]-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 69133817
ethyl 3-[[(1R,3R,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]propanoate
CID 69135456
1-[(1S,3S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.2]octane-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 69331810
(2S)-1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl)pyrrolidine-2-carbonitrile
CID 87958450
(2S)-1-[(1S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carbonyl]pyrrolidine-2-carbonitrile
CID 70338028
1-(2,4,5-trimethyloxolane-3-carbonyl)piperidine-2-carbonitrile
CID 65156614
1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 91248515
(2S)-1-[(2S,5S)-5-(hydroxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 11652956

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1R,3S,4S,6R)-6-pyrrolidin-1-yl-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride?
The IUPAC name of (2S)-1-[(1R,3S,4S,6R)-6-pyrrolidin-1-yl-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride (CID 69134629) is (2S)-1-[(1R,3S,4S,6R)-6-pyrrolidin-1-yl-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride.
What is the SMILES notation for (2S)-1-[(1R,3S,4S,6R)-6-pyrrolidin-1-yl-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride?
The canonical SMILES for (2S)-1-[(1R,3S,4S,6R)-6-pyrrolidin-1-yl-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride is Cl.Cl.N#C[C@@H]1CCCN1C(=O)[C@H]1N[C@@H]2C[C@H]1C[C@H]2N1CCCC1.
What is the InChIKey of (2S)-1-[(1R,3S,4S,6R)-6-pyrrolidin-1-yl-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride?
The InChIKey is MAZKZGVPZYHZSA-CEAIAROXSA-N. The full InChI is InChI=1S/C16H24N4O.2ClH/c17-10-12-4-3-7-20(12)16(21)15-11-8-13(18-15)14(9-11)19-5-1-2-6-19;;/h11-15,18H,1-9H2;2*1H/t11-,12-,13+,14+,15-;;/m0../s1.
What are the key properties of (2S)-1-[(1R,3S,4S,6R)-6-pyrrolidin-1-yl-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride?
(2S)-1-[(1R,3S,4S,6R)-6-pyrrolidin-1-yl-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride has a molecular weight of 361.32 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1R,3S,4S,6R)-6-pyrrolidin-1-yl-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride is sourced from PubChem (CID 69134629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).