6-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile

C18H20N4O — CID 95290155

IUPAC6-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile
SMILESCOc1cccc(N2CC[C@@H](CNc3ccc(C#N)cn3)C2)c1
InChIInChI=1S/C18H20N4O/c1-23-17-4-2-3-16(9-17)22-8-7-15(13-22)12-21-18-6-5-14(10-19)11-20-18/h2-6,9,11,15H,7-8,12-13H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyOOUPUJUUVXEDIB-HNNXBMFYSA-N
MW308.39 g/mol
LogP2.90
Rot. Bonds5

About 6-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile

6-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile (PubChem CID 95290155) has the molecular formula C18H20N4O and a molecular weight of 308.39 g/mol. Its IUPAC name is 6-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile
PubChem CID95290155
Molecular FormulaC18H20N4O
Molecular Weight308.39 g/mol
Exact Mass308.16
IUPAC Name6-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile
SMILESCOc1cccc(N2CC[C@@H](CNc3ccc(C#N)cn3)C2)c1
InChIInChI=1S/C18H20N4O/c1-23-17-4-2-3-16(9-17)22-8-7-15(13-22)12-21-18-6-5-14(10-19)11-20-18/h2-6,9,11,15H,7-8,12-13H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyOOUPUJUUVXEDIB-HNNXBMFYSA-N
XLogP2.90
TPSA61.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 102563230
N-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]pyrazin-2-amine
CID 124572827
3-[(3R)-3-[[(5-cyano-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
CID 95142462
6-[[(3R)-1-[2-(4-cyanophenoxy)ethyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile
CID 95145761
6-[[(3S)-1-(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile
CID 95139732
5-[(1-phenylpyrrolidin-3-yl)methylamino]pyrazine-2-carbonitrile
CID 133291105
3-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carbonitrile
CID 154750162
2-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyridine-4-carbonitrile
CID 125142212
5-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carboxylic acid
CID 122054293
N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]pyrazine-2-carboxamide
CID 122136877
1-[2-(4-methoxyphenoxy)ethyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111410067
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111005533

Frequently Asked Questions

What is the IUPAC name of 6-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile?
The IUPAC name of 6-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile (CID 95290155) is 6-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile is COc1cccc(N2CC[C@@H](CNc3ccc(C#N)cn3)C2)c1.
What is the InChIKey of 6-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile?
The InChIKey is OOUPUJUUVXEDIB-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20N4O/c1-23-17-4-2-3-16(9-17)22-8-7-15(13-22)12-21-18-6-5-14(10-19)11-20-18/h2-6,9,11,15H,7-8,12-13H2,1H3,(H,20,21)/t15-/m0/s1.
What are the key properties of 6-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile?
6-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile has a molecular weight of 308.39 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 95290155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).