2'-amino-6'-(hydroxymethyl)-1-methyl-8'-oxospiro[piperidin-1-ium-4,4'-pyrano[3,2-b]pyran]-3'-carbonitrile

C15H18N3O4+ — CID 7233188

IUPAC2'-amino-6'-(hydroxymethyl)-1-methyl-8'-oxospiro[piperidin-1-ium-4,4'-pyrano[3,2-b]pyran]-3'-carbonitrile
SMILESC[NH+]1CCC2(CC1)C(C#N)=C(N)Oc1c2oc(CO)cc1=O
InChIInChI=1S/C15H17N3O4/c1-18-4-2-15(3-5-18)10(7-16)14(17)22-12-11(20)6-9(8-19)21-13(12)15/h6,19H,2-5,8,17H2,1H3/p+1
InChIKeyJGKNCOVPIVFJQI-UHFFFAOYSA-O
MW304.33 g/mol
LogP-1.24
Rot. Bonds1

About 2'-amino-6'-(hydroxymethyl)-1-methyl-8'-oxospiro[piperidin-1-ium-4,4'-pyrano[3,2-b]pyran]-3'-carbonitrile

2'-amino-6'-(hydroxymethyl)-1-methyl-8'-oxospiro[piperidin-1-ium-4,4'-pyrano[3,2-b]pyran]-3'-carbonitrile (PubChem CID 7233188) has the molecular formula C15H18N3O4+ and a molecular weight of 304.33 g/mol. Its IUPAC name is 2'-amino-6'-(hydroxymethyl)-1-methyl-8'-oxospiro[piperidin-1-ium-4,4'-pyrano[3,2-b]pyran]-3'-carbonitrile.

Molecular Properties

Compound Name2'-amino-6'-(hydroxymethyl)-1-methyl-8'-oxospiro[piperidin-1-ium-4,4'-pyrano[3,2-b]pyran]-3'-carbonitrile
PubChem CID7233188
Molecular FormulaC15H18N3O4+
Molecular Weight304.33 g/mol
Exact Mass304.13
IUPAC Name2'-amino-6'-(hydroxymethyl)-1-methyl-8'-oxospiro[piperidin-1-ium-4,4'-pyrano[3,2-b]pyran]-3'-carbonitrile
SMILESC[NH+]1CCC2(CC1)C(C#N)=C(N)Oc1c2oc(CO)cc1=O
InChIInChI=1S/C15H17N3O4/c1-18-4-2-15(3-5-18)10(7-16)14(17)22-12-11(20)6-9(8-19)21-13(12)15/h6,19H,2-5,8,17H2,1H3/p+1
InChIKeyJGKNCOVPIVFJQI-UHFFFAOYSA-O
XLogP-1.24
TPSA113.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2'-amino-6'-(hydroxymethyl)-1-methyl-8'-oxospiro[piperidin-1-ium-4,4'-pyrano[3,2-b]pyran]-3'-carbonitrile?
The IUPAC name of 2'-amino-6'-(hydroxymethyl)-1-methyl-8'-oxospiro[piperidin-1-ium-4,4'-pyrano[3,2-b]pyran]-3'-carbonitrile (CID 7233188) is 2'-amino-6'-(hydroxymethyl)-1-methyl-8'-oxospiro[piperidin-1-ium-4,4'-pyrano[3,2-b]pyran]-3'-carbonitrile.
What is the SMILES notation for 2'-amino-6'-(hydroxymethyl)-1-methyl-8'-oxospiro[piperidin-1-ium-4,4'-pyrano[3,2-b]pyran]-3'-carbonitrile?
The canonical SMILES for 2'-amino-6'-(hydroxymethyl)-1-methyl-8'-oxospiro[piperidin-1-ium-4,4'-pyrano[3,2-b]pyran]-3'-carbonitrile is C[NH+]1CCC2(CC1)C(C#N)=C(N)Oc1c2oc(CO)cc1=O.
What is the InChIKey of 2'-amino-6'-(hydroxymethyl)-1-methyl-8'-oxospiro[piperidin-1-ium-4,4'-pyrano[3,2-b]pyran]-3'-carbonitrile?
The InChIKey is JGKNCOVPIVFJQI-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17N3O4/c1-18-4-2-15(3-5-18)10(7-16)14(17)22-12-11(20)6-9(8-19)21-13(12)15/h6,19H,2-5,8,17H2,1H3/p+1.
What are the key properties of 2'-amino-6'-(hydroxymethyl)-1-methyl-8'-oxospiro[piperidin-1-ium-4,4'-pyrano[3,2-b]pyran]-3'-carbonitrile?
2'-amino-6'-(hydroxymethyl)-1-methyl-8'-oxospiro[piperidin-1-ium-4,4'-pyrano[3,2-b]pyran]-3'-carbonitrile has a molecular weight of 304.33 g/mol, XLogP of -1.24, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-6'-(hydroxymethyl)-1-methyl-8'-oxospiro[piperidin-1-ium-4,4'-pyrano[3,2-b]pyran]-3'-carbonitrile is sourced from PubChem (CID 7233188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).