3-amino-N-(4-ethoxyphenyl)-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

C25H30N4O4S — CID 3781367

IUPAC3-amino-N-(4-ethoxyphenyl)-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
SMILESCCOc1ccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CC(C)(C)OC4)cc1
InChIInChI=1S/C25H30N4O4S/c1-4-32-16-7-5-15(6-8-16)27-23(30)21-20(26)19-17-13-25(2,3)33-14-18(17)22(28-24(19)34-21)29-9-11-31-12-10-29/h5-8H,4,9-14,26H2,1-3H3,(H,27,30)
InChIKeyLUCDSRARXJQKRF-UHFFFAOYSA-N
MW482.61 g/mol
LogP4.22
Rot. Bonds5

About 3-amino-N-(4-ethoxyphenyl)-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-ethoxyphenyl)-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 3781367) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is 3-amino-N-(4-ethoxyphenyl)-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-ethoxyphenyl)-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 CID3781367
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC Name3-amino-N-(4-ethoxyphenyl)-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
SMILESCCOc1ccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CC(C)(C)OC4)cc1
InChIInChI=1S/C25H30N4O4S/c1-4-32-16-7-5-15(6-8-16)27-23(30)21-20(26)19-17-13-25(2,3)33-14-18(17)22(28-24(19)34-21)29-9-11-31-12-10-29/h5-8H,4,9-14,26H2,1-3H3,(H,27,30)
InChIKeyLUCDSRARXJQKRF-UHFFFAOYSA-N
XLogP4.22
TPSA98.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(4-ethoxyphenyl)-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-ethoxyphenyl)-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 3781367) is 3-amino-N-(4-ethoxyphenyl)-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-ethoxyphenyl)-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-ethoxyphenyl)-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 CCOc1ccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CC(C)(C)OC4)cc1.
What is the InChIKey of 3-amino-N-(4-ethoxyphenyl)-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 LUCDSRARXJQKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-4-32-16-7-5-15(6-8-16)27-23(30)21-20(26)19-17-13-25(2,3)33-14-18(17)22(28-24(19)34-21)29-9-11-31-12-10-29/h5-8H,4,9-14,26H2,1-3H3,(H,27,30).
What are the key properties of 3-amino-N-(4-ethoxyphenyl)-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-ethoxyphenyl)-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 482.61 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(4-ethoxyphenyl)-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 3781367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).