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

C16H17N3O — CID 2047114

IUPAC2-amino-4-(5-methylfuran-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
SMILESCc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)o1
InChIInChI=1S/C16H17N3O/c1-10-7-8-14(20-10)15-11-5-3-2-4-6-13(11)19-16(18)12(15)9-17/h7-8H,2-6H2,1H3,(H2,18,19)
InChIKeyYGIKFXACFMURIV-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.37
Rot. Bonds1

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

2-amino-4-(5-methylfuran-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (PubChem CID 2047114) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-amino-4-(5-methylfuran-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(5-methylfuran-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
PubChem CID2047114
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name2-amino-4-(5-methylfuran-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
SMILESCc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)o1
InChIInChI=1S/C16H17N3O/c1-10-7-8-14(20-10)15-11-5-3-2-4-6-13(11)19-16(18)12(15)9-17/h7-8H,2-6H2,1H3,(H2,18,19)
InChIKeyYGIKFXACFMURIV-UHFFFAOYSA-N
XLogP3.37
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6S)-2-amino-6-methyl-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2020042
2-amino-4-(furan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 754321
2-amino-6-tert-butyl-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3272817
4-(5-methylfuran-2-yl)-2-propylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 6617368
2-amino-4-(3-methylthiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5153636
2-amino-4-(2,5-dimethylphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4635452
2-amino-4-(5-ethylthiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 794070
2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 679342
2-amino-4-(4-ethylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 4636171
2-amino-4-thiophen-2-yl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 678703
2-amino-4-(2,5-dimethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 5156796
2-amino-4-(4-bromo-5-methylthiophen-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 1078801

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(5-methylfuran-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(5-methylfuran-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (CID 2047114) is 2-amino-4-(5-methylfuran-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(5-methylfuran-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(5-methylfuran-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is Cc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)o1.
What is the InChIKey of 2-amino-4-(5-methylfuran-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The InChIKey is YGIKFXACFMURIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-10-7-8-14(20-10)15-11-5-3-2-4-6-13(11)19-16(18)12(15)9-17/h7-8H,2-6H2,1H3,(H2,18,19).
What are the key properties of 2-amino-4-(5-methylfuran-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
2-amino-4-(5-methylfuran-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile has a molecular weight of 267.33 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5-methylfuran-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 2047114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).