3-amino-N-(3-methoxyphenyl)-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

C24H28N4O4S — CID 1417641

IUPAC3-amino-N-(3-methoxyphenyl)-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
SMILESCOc1cccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CC(C)(C)OC4)c1
InChIInChI=1S/C24H28N4O4S/c1-24(2)12-16-17(13-32-24)21(28-7-9-31-10-8-28)27-23-18(16)19(25)20(33-23)22(29)26-14-5-4-6-15(11-14)30-3/h4-6,11H,7-10,12-13,25H2,1-3H3,(H,26,29)
InChIKeyKUYDKYFMDXJFDO-UHFFFAOYSA-N
MW468.58 g/mol
LogP3.83
Rot. Bonds4

About 3-amino-N-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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 1417641) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is 3-amino-N-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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 CID1417641
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC Name3-amino-N-(3-methoxyphenyl)-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
SMILESCOc1cccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CC(C)(C)OC4)c1
InChIInChI=1S/C24H28N4O4S/c1-24(2)12-16-17(13-32-24)21(28-7-9-31-10-8-28)27-23-18(16)19(25)20(33-23)22(29)26-14-5-4-6-15(11-14)30-3/h4-6,11H,7-10,12-13,25H2,1-3H3,(H,26,29)
InChIKeyKUYDKYFMDXJFDO-UHFFFAOYSA-N
XLogP3.83
TPSA98.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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 1417641) is 3-amino-N-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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 COc1cccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CC(C)(C)OC4)c1.
What is the InChIKey of 3-amino-N-(3-methoxyphenyl)-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 KUYDKYFMDXJFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-24(2)12-16-17(13-32-24)21(28-7-9-31-10-8-28)27-23-18(16)19(25)20(33-23)22(29)26-14-5-4-6-15(11-14)30-3/h4-6,11H,7-10,12-13,25H2,1-3H3,(H,26,29).
What are the key properties of 3-amino-N-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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 468.58 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3-methoxyphenyl)-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 1417641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).