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

C23H25ClN4O3S — CID 1386229

IUPAC3-amino-N-(4-chlorophenyl)-12,12-dimethyl-8-morpholin-4-yl-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)Nc4ccc(Cl)cc4)c(N)c23)CO1
InChIInChI=1S/C23H25ClN4O3S/c1-23(2)11-15-16(12-31-23)20(28-7-9-30-10-8-28)27-22-17(15)18(25)19(32-22)21(29)26-14-5-3-13(24)4-6-14/h3-6H,7-12,25H2,1-2H3,(H,26,29)
InChIKeySMQDVIHRIRIAST-UHFFFAOYSA-N
MW473.00 g/mol
LogP4.47
Rot. Bonds3

About 3-amino-N-(4-chlorophenyl)-12,12-dimethyl-8-morpholin-4-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-(4-chlorophenyl)-12,12-dimethyl-8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide (PubChem CID 1386229) has the molecular formula C23H25ClN4O3S and a molecular weight of 473.00 g/mol. Its IUPAC name is 3-amino-N-(4-chlorophenyl)-12,12-dimethyl-8-morpholin-4-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-(4-chlorophenyl)-12,12-dimethyl-8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide
PubChem CID1386229
Molecular FormulaC23H25ClN4O3S
Molecular Weight473.00 g/mol
Exact Mass472.13
IUPAC Name3-amino-N-(4-chlorophenyl)-12,12-dimethyl-8-morpholin-4-yl-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)Nc4ccc(Cl)cc4)c(N)c23)CO1
InChIInChI=1S/C23H25ClN4O3S/c1-23(2)11-15-16(12-31-23)20(28-7-9-30-10-8-28)27-22-17(15)18(25)19(32-22)21(29)26-14-5-3-13(24)4-6-14/h3-6H,7-12,25H2,1-2H3,(H,26,29)
InChIKeySMQDVIHRIRIAST-UHFFFAOYSA-N
XLogP4.47
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.00
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(4-chlorophenyl)-12,12-dimethyl-8-morpholin-4-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-(4-chlorophenyl)-12,12-dimethyl-8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide (CID 1386229) is 3-amino-N-(4-chlorophenyl)-12,12-dimethyl-8-morpholin-4-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-(4-chlorophenyl)-12,12-dimethyl-8-morpholin-4-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-(4-chlorophenyl)-12,12-dimethyl-8-morpholin-4-yl-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)Nc4ccc(Cl)cc4)c(N)c23)CO1.
What is the InChIKey of 3-amino-N-(4-chlorophenyl)-12,12-dimethyl-8-morpholin-4-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 SMQDVIHRIRIAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3S/c1-23(2)11-15-16(12-31-23)20(28-7-9-30-10-8-28)27-22-17(15)18(25)19(32-22)21(29)26-14-5-3-13(24)4-6-14/h3-6H,7-12,25H2,1-2H3,(H,26,29).
What are the key properties of 3-amino-N-(4-chlorophenyl)-12,12-dimethyl-8-morpholin-4-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-(4-chlorophenyl)-12,12-dimethyl-8-morpholin-4-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 473.00 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(4-chlorophenyl)-12,12-dimethyl-8-morpholin-4-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 1386229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).