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

C23H26N4O3S — CID 3722012

IUPAC3-amino-12,12-dimethyl-8-morpholin-4-yl-N-phenyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide
SMILESCC1(C)Cc2c(c(N3CCOCC3)nc3sc(C(=O)Nc4ccccc4)c(N)c23)CO1
InChIInChI=1S/C23H26N4O3S/c1-23(2)12-15-16(13-30-23)20(27-8-10-29-11-9-27)26-22-17(15)18(24)19(31-22)21(28)25-14-6-4-3-5-7-14/h3-7H,8-13,24H2,1-2H3,(H,25,28)
InChIKeyAEMJFGSKZPGQOV-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.82
Rot. Bonds3

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

3-amino-12,12-dimethyl-8-morpholin-4-yl-N-phenyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide (PubChem CID 3722012) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 3-amino-12,12-dimethyl-8-morpholin-4-yl-N-phenyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide.

Molecular Properties

Compound Name3-amino-12,12-dimethyl-8-morpholin-4-yl-N-phenyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide
PubChem CID3722012
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name3-amino-12,12-dimethyl-8-morpholin-4-yl-N-phenyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide
SMILESCC1(C)Cc2c(c(N3CCOCC3)nc3sc(C(=O)Nc4ccccc4)c(N)c23)CO1
InChIInChI=1S/C23H26N4O3S/c1-23(2)12-15-16(13-30-23)20(27-8-10-29-11-9-27)26-22-17(15)18(24)19(31-22)21(28)25-14-6-4-3-5-7-14/h3-7H,8-13,24H2,1-2H3,(H,25,28)
InChIKeyAEMJFGSKZPGQOV-UHFFFAOYSA-N
XLogP3.82
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-12,12-dimethyl-8-morpholin-4-yl-N-phenyl-11-oxa-5-thia-7-azatricyclo[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-morpholin-4-yl-N-phenyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide (CID 3722012) is 3-amino-12,12-dimethyl-8-morpholin-4-yl-N-phenyl-11-oxa-5-thia-7-azatricyclo[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-morpholin-4-yl-N-phenyl-11-oxa-5-thia-7-azatricyclo[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-morpholin-4-yl-N-phenyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide is CC1(C)Cc2c(c(N3CCOCC3)nc3sc(C(=O)Nc4ccccc4)c(N)c23)CO1.
What is the InChIKey of 3-amino-12,12-dimethyl-8-morpholin-4-yl-N-phenyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide?
The InChIKey is AEMJFGSKZPGQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-23(2)12-15-16(13-30-23)20(27-8-10-29-11-9-27)26-22-17(15)18(24)19(31-22)21(28)25-14-6-4-3-5-7-14/h3-7H,8-13,24H2,1-2H3,(H,25,28).
What are the key properties of 3-amino-12,12-dimethyl-8-morpholin-4-yl-N-phenyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide?
3-amino-12,12-dimethyl-8-morpholin-4-yl-N-phenyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide has a molecular weight of 438.55 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-12,12-dimethyl-8-morpholin-4-yl-N-phenyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide is sourced from PubChem (CID 3722012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).