3-amino-12,12-dimethyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide

C17H23N4O2S+ — CID 7632799

IUPAC3-amino-12,12-dimethyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide
SMILESCC1(C)Cc2c(c(N3CCCC3)[nH+]c3sc(C(N)=O)c(N)c23)CO1
InChIInChI=1S/C17H22N4O2S/c1-17(2)7-9-10(8-23-17)15(21-5-3-4-6-21)20-16-11(9)12(18)13(24-16)14(19)22/h3-8,18H2,1-2H3,(H2,19,22)/p+1
InChIKeyFKRGIDGVOFJLGE-UHFFFAOYSA-O
MW347.46 g/mol
LogP1.85
Rot. Bonds2

About 3-amino-12,12-dimethyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide

3-amino-12,12-dimethyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide (PubChem CID 7632799) has the molecular formula C17H23N4O2S+ and a molecular weight of 347.46 g/mol. Its IUPAC name is 3-amino-12,12-dimethyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide.

Molecular Properties

Compound Name3-amino-12,12-dimethyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide
PubChem CID7632799
Molecular FormulaC17H23N4O2S+
Molecular Weight347.46 g/mol
Exact Mass347.15
IUPAC Name3-amino-12,12-dimethyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide
SMILESCC1(C)Cc2c(c(N3CCCC3)[nH+]c3sc(C(N)=O)c(N)c23)CO1
InChIInChI=1S/C17H22N4O2S/c1-17(2)7-9-10(8-23-17)15(21-5-3-4-6-21)20-16-11(9)12(18)13(24-16)14(19)22/h3-8,18H2,1-2H3,(H2,19,22)/p+1
InChIKeyFKRGIDGVOFJLGE-UHFFFAOYSA-O
XLogP1.85
TPSA95.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-amino-12,12-dimethyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-12,12-dimethyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide?
The IUPAC name of 3-amino-12,12-dimethyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide (CID 7632799) is 3-amino-12,12-dimethyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide.
What is the SMILES notation for 3-amino-12,12-dimethyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide?
The canonical SMILES for 3-amino-12,12-dimethyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide is CC1(C)Cc2c(c(N3CCCC3)[nH+]c3sc(C(N)=O)c(N)c23)CO1.
What is the InChIKey of 3-amino-12,12-dimethyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide?
The InChIKey is FKRGIDGVOFJLGE-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H22N4O2S/c1-17(2)7-9-10(8-23-17)15(21-5-3-4-6-21)20-16-11(9)12(18)13(24-16)14(19)22/h3-8,18H2,1-2H3,(H2,19,22)/p+1.
What are the key properties of 3-amino-12,12-dimethyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide?
3-amino-12,12-dimethyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide has a molecular weight of 347.46 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-12,12-dimethyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide is sourced from PubChem (CID 7632799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).