(3-amino-12,12-dimethyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-morpholin-4-ylmethanone

C21H28N4O3S — CID 4905090

IUPAC(3-amino-12,12-dimethyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-morpholin-4-ylmethanone
SMILESCC1(C)Cc2c(c(N3CCCC3)nc3sc(C(=O)N4CCOCC4)c(N)c23)CO1
InChIInChI=1S/C21H28N4O3S/c1-21(2)11-13-14(12-28-21)18(24-5-3-4-6-24)23-19-15(13)16(22)17(29-19)20(26)25-7-9-27-10-8-25/h3-12,22H2,1-2H3
InChIKeyNQGOUFUDAPIQKO-UHFFFAOYSA-N
MW416.55 g/mol
LogP2.80
Rot. Bonds2

About (3-amino-12,12-dimethyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-morpholin-4-ylmethanone

(3-amino-12,12-dimethyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-morpholin-4-ylmethanone (PubChem CID 4905090) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is (3-amino-12,12-dimethyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-morpholin-4-ylmethanone.

Molecular Properties

Compound Name(3-amino-12,12-dimethyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-morpholin-4-ylmethanone
PubChem CID4905090
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name(3-amino-12,12-dimethyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-morpholin-4-ylmethanone
SMILESCC1(C)Cc2c(c(N3CCCC3)nc3sc(C(=O)N4CCOCC4)c(N)c23)CO1
InChIInChI=1S/C21H28N4O3S/c1-21(2)11-13-14(12-28-21)18(24-5-3-4-6-24)23-19-15(13)16(22)17(29-19)20(26)25-7-9-27-10-8-25/h3-12,22H2,1-2H3
InChIKeyNQGOUFUDAPIQKO-UHFFFAOYSA-N
XLogP2.80
TPSA80.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3-amino-12,12-dimethyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-morpholin-4-ylmethanone 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-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-morpholin-4-ylmethanone?
The IUPAC name of (3-amino-12,12-dimethyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-morpholin-4-ylmethanone (CID 4905090) is (3-amino-12,12-dimethyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-morpholin-4-ylmethanone.
What is the SMILES notation for (3-amino-12,12-dimethyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-morpholin-4-ylmethanone?
The canonical SMILES for (3-amino-12,12-dimethyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-morpholin-4-ylmethanone is CC1(C)Cc2c(c(N3CCCC3)nc3sc(C(=O)N4CCOCC4)c(N)c23)CO1.
What is the InChIKey of (3-amino-12,12-dimethyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-morpholin-4-ylmethanone?
The InChIKey is NQGOUFUDAPIQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-21(2)11-13-14(12-28-21)18(24-5-3-4-6-24)23-19-15(13)16(22)17(29-19)20(26)25-7-9-27-10-8-25/h3-12,22H2,1-2H3.
What are the key properties of (3-amino-12,12-dimethyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-morpholin-4-ylmethanone?
(3-amino-12,12-dimethyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-morpholin-4-ylmethanone has a molecular weight of 416.55 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 7 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-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-morpholin-4-ylmethanone is sourced from PubChem (CID 4905090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).