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

C24H28N4O2S — CID 4906815

IUPAC3-amino-N,12,12-trimethyl-N-phenyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide
SMILESCN(C(=O)c1sc2nc(N3CCCC3)c3c(c2c1N)CC(C)(C)OC3)c1ccccc1
InChIInChI=1S/C24H28N4O2S/c1-24(2)13-16-17(14-30-24)21(28-11-7-8-12-28)26-22-18(16)19(25)20(31-22)23(29)27(3)15-9-5-4-6-10-15/h4-6,9-10H,7-8,11-14,25H2,1-3H3
InChIKeyPCJLRUAPDILPSW-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.61
Rot. Bonds3

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

3-amino-N,12,12-trimethyl-N-phenyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide (PubChem CID 4906815) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 3-amino-N,12,12-trimethyl-N-phenyl-8-pyrrolidin-1-yl-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-N,12,12-trimethyl-N-phenyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide
PubChem CID4906815
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name3-amino-N,12,12-trimethyl-N-phenyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide
SMILESCN(C(=O)c1sc2nc(N3CCCC3)c3c(c2c1N)CC(C)(C)OC3)c1ccccc1
InChIInChI=1S/C24H28N4O2S/c1-24(2)13-16-17(14-30-24)21(28-11-7-8-12-28)26-22-18(16)19(25)20(31-22)23(29)27(3)15-9-5-4-6-10-15/h4-6,9-10H,7-8,11-14,25H2,1-3H3
InChIKeyPCJLRUAPDILPSW-UHFFFAOYSA-N
XLogP4.61
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-amino-N,12,12-trimethyl-N-phenyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azatricyclo[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-N,12,12-trimethyl-N-phenyl-8-pyrrolidin-1-yl-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-N,12,12-trimethyl-N-phenyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide (CID 4906815) is 3-amino-N,12,12-trimethyl-N-phenyl-8-pyrrolidin-1-yl-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-N,12,12-trimethyl-N-phenyl-8-pyrrolidin-1-yl-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-N,12,12-trimethyl-N-phenyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide is CN(C(=O)c1sc2nc(N3CCCC3)c3c(c2c1N)CC(C)(C)OC3)c1ccccc1.
What is the InChIKey of 3-amino-N,12,12-trimethyl-N-phenyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide?
The InChIKey is PCJLRUAPDILPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-24(2)13-16-17(14-30-24)21(28-11-7-8-12-28)26-22-18(16)19(25)20(31-22)23(29)27(3)15-9-5-4-6-10-15/h4-6,9-10H,7-8,11-14,25H2,1-3H3.
What are the key properties of 3-amino-N,12,12-trimethyl-N-phenyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide?
3-amino-N,12,12-trimethyl-N-phenyl-8-pyrrolidin-1-yl-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 436.58 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N,12,12-trimethyl-N-phenyl-8-pyrrolidin-1-yl-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 4906815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).