3-[(4-amino-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]pyridine-2-carbonitrile

C16H18N4 — CID 83208150

IUPAC3-[(4-amino-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1Cn1cc2c(c1)C(N)CCCC2
InChIInChI=1S/C16H18N4/c17-8-16-13(5-3-7-19-16)10-20-9-12-4-1-2-6-15(18)14(12)11-20/h3,5,7,9,11,15H,1-2,4,6,10,18H2
InChIKeyWGOUDRSPWHJUNA-UHFFFAOYSA-N
MW266.35 g/mol
LogP2.53
Rot. Bonds2

About 3-[(4-amino-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]pyridine-2-carbonitrile

3-[(4-amino-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]pyridine-2-carbonitrile (PubChem CID 83208150) has the molecular formula C16H18N4 and a molecular weight of 266.35 g/mol. Its IUPAC name is 3-[(4-amino-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(4-amino-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]pyridine-2-carbonitrile
PubChem CID83208150
Molecular FormulaC16H18N4
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC Name3-[(4-amino-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1Cn1cc2c(c1)C(N)CCCC2
InChIInChI=1S/C16H18N4/c17-8-16-13(5-3-7-19-16)10-20-9-12-4-1-2-6-15(18)14(12)11-20/h3,5,7,9,11,15H,1-2,4,6,10,18H2
InChIKeyWGOUDRSPWHJUNA-UHFFFAOYSA-N
XLogP2.53
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[(4-amino-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]pyridine-2-carbonitrile (CID 83208150) is 3-[(4-amino-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(4-amino-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[(4-amino-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]pyridine-2-carbonitrile is N#Cc1ncccc1Cn1cc2c(c1)C(N)CCCC2.
What is the InChIKey of 3-[(4-amino-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]pyridine-2-carbonitrile?
The InChIKey is WGOUDRSPWHJUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4/c17-8-16-13(5-3-7-19-16)10-20-9-12-4-1-2-6-15(18)14(12)11-20/h3,5,7,9,11,15H,1-2,4,6,10,18H2.
What are the key properties of 3-[(4-amino-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]pyridine-2-carbonitrile?
3-[(4-amino-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]pyridine-2-carbonitrile has a molecular weight of 266.35 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 83208150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).