(8S)-2-amino-4-(furan-2-yl)-8-methyl-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile

C15H16N3O+ — CID 6951885

IUPAC(8S)-2-amino-4-(furan-2-yl)-8-methyl-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile
SMILESC[C@H]1CCCc2c1[nH+]c(N)c(C#N)c2-c1ccco1
InChIInChI=1S/C15H15N3O/c1-9-4-2-5-10-13(12-6-3-7-19-12)11(8-16)15(17)18-14(9)10/h3,6-7,9H,2,4-5H2,1H3,(H2,17,18)/p+1/t9-/m0/s1
InChIKeyPZPAMYIEFBQLAE-VIFPVBQESA-O
MW254.31 g/mol
LogP2.65
Rot. Bonds1

About (8S)-2-amino-4-(furan-2-yl)-8-methyl-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile

(8S)-2-amino-4-(furan-2-yl)-8-methyl-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile (PubChem CID 6951885) has the molecular formula C15H16N3O+ and a molecular weight of 254.31 g/mol. Its IUPAC name is (8S)-2-amino-4-(furan-2-yl)-8-methyl-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name(8S)-2-amino-4-(furan-2-yl)-8-methyl-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile
PubChem CID6951885
Molecular FormulaC15H16N3O+
Molecular Weight254.31 g/mol
Exact Mass254.13
IUPAC Name(8S)-2-amino-4-(furan-2-yl)-8-methyl-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile
SMILESC[C@H]1CCCc2c1[nH+]c(N)c(C#N)c2-c1ccco1
InChIInChI=1S/C15H15N3O/c1-9-4-2-5-10-13(12-6-3-7-19-12)11(8-16)15(17)18-14(9)10/h3,6-7,9H,2,4-5H2,1H3,(H2,17,18)/p+1/t9-/m0/s1
InChIKeyPZPAMYIEFBQLAE-VIFPVBQESA-O
XLogP2.65
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8S)-2-amino-4-(furan-2-yl)-8-methyl-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile?
The IUPAC name of (8S)-2-amino-4-(furan-2-yl)-8-methyl-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile (CID 6951885) is (8S)-2-amino-4-(furan-2-yl)-8-methyl-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile.
What is the SMILES notation for (8S)-2-amino-4-(furan-2-yl)-8-methyl-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile?
The canonical SMILES for (8S)-2-amino-4-(furan-2-yl)-8-methyl-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile is C[C@H]1CCCc2c1[nH+]c(N)c(C#N)c2-c1ccco1.
What is the InChIKey of (8S)-2-amino-4-(furan-2-yl)-8-methyl-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile?
The InChIKey is PZPAMYIEFBQLAE-VIFPVBQESA-O. The full InChI is InChI=1S/C15H15N3O/c1-9-4-2-5-10-13(12-6-3-7-19-12)11(8-16)15(17)18-14(9)10/h3,6-7,9H,2,4-5H2,1H3,(H2,17,18)/p+1/t9-/m0/s1.
What are the key properties of (8S)-2-amino-4-(furan-2-yl)-8-methyl-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile?
(8S)-2-amino-4-(furan-2-yl)-8-methyl-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile has a molecular weight of 254.31 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-2-amino-4-(furan-2-yl)-8-methyl-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile is sourced from PubChem (CID 6951885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).