2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

C17H17N3O — CID 679342

IUPAC2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
SMILESN#Cc1c(N)nc2c(c1-c1ccc(O)cc1)CCCCC2
InChIInChI=1S/C17H17N3O/c18-10-14-16(11-6-8-12(21)9-7-11)13-4-2-1-3-5-15(13)20-17(14)19/h6-9,21H,1-5H2,(H2,19,20)
InChIKeyKCFRXSGLNRSCOI-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.18
Rot. Bonds1

About 2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (PubChem CID 679342) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
PubChem CID679342
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
SMILESN#Cc1c(N)nc2c(c1-c1ccc(O)cc1)CCCCC2
InChIInChI=1S/C17H17N3O/c18-10-14-16(11-6-8-12(21)9-7-11)13-4-2-1-3-5-15(13)20-17(14)19/h6-9,21H,1-5H2,(H2,19,20)
InChIKeyKCFRXSGLNRSCOI-UHFFFAOYSA-N
XLogP3.18
TPSA82.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (CID 679342) is 2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is N#Cc1c(N)nc2c(c1-c1ccc(O)cc1)CCCCC2.
What is the InChIKey of 2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The InChIKey is KCFRXSGLNRSCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c18-10-14-16(11-6-8-12(21)9-7-11)13-4-2-1-3-5-15(13)20-17(14)19/h6-9,21H,1-5H2,(H2,19,20).
What are the key properties of 2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile has a molecular weight of 279.34 g/mol, XLogP of 3.18, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 679342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).