3-amino-N-(4-methoxyphenyl)-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-tetraene-4-carboxamide

C24H28N4O3S — CID 4974553

IUPAC3-amino-N-(4-methoxyphenyl)-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-tetraene-4-carboxamide
SMILESCOc1ccc(NC(=O)c2sc3nc(N4CCCC4)c4c(c3c2N)CC(C)(C)OC4)cc1
InChIInChI=1S/C24H28N4O3S/c1-24(2)12-16-17(13-31-24)21(28-10-4-5-11-28)27-23-18(16)19(25)20(32-23)22(29)26-14-6-8-15(30-3)9-7-14/h6-9H,4-5,10-13,25H2,1-3H3,(H,26,29)
InChIKeyADVGWCDPJBUFAT-UHFFFAOYSA-N
MW452.58 g/mol
LogP4.59
Rot. Bonds4

About 3-amino-N-(4-methoxyphenyl)-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-tetraene-4-carboxamide

3-amino-N-(4-methoxyphenyl)-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-tetraene-4-carboxamide (PubChem CID 4974553) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is 3-amino-N-(4-methoxyphenyl)-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-tetraene-4-carboxamide.

Molecular Properties

Compound Name3-amino-N-(4-methoxyphenyl)-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-tetraene-4-carboxamide
PubChem CID4974553
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name3-amino-N-(4-methoxyphenyl)-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-tetraene-4-carboxamide
SMILESCOc1ccc(NC(=O)c2sc3nc(N4CCCC4)c4c(c3c2N)CC(C)(C)OC4)cc1
InChIInChI=1S/C24H28N4O3S/c1-24(2)12-16-17(13-31-24)21(28-10-4-5-11-28)27-23-18(16)19(25)20(32-23)22(29)26-14-6-8-15(30-3)9-7-14/h6-9H,4-5,10-13,25H2,1-3H3,(H,26,29)
InChIKeyADVGWCDPJBUFAT-UHFFFAOYSA-N
XLogP4.59
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.59
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-methoxyphenyl)-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-tetraene-4-carboxamide?
The IUPAC name of 3-amino-N-(4-methoxyphenyl)-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-tetraene-4-carboxamide (CID 4974553) is 3-amino-N-(4-methoxyphenyl)-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-tetraene-4-carboxamide.
What is the SMILES notation for 3-amino-N-(4-methoxyphenyl)-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-tetraene-4-carboxamide?
The canonical SMILES for 3-amino-N-(4-methoxyphenyl)-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-tetraene-4-carboxamide is COc1ccc(NC(=O)c2sc3nc(N4CCCC4)c4c(c3c2N)CC(C)(C)OC4)cc1.
What is the InChIKey of 3-amino-N-(4-methoxyphenyl)-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-tetraene-4-carboxamide?
The InChIKey is ADVGWCDPJBUFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-24(2)12-16-17(13-31-24)21(28-10-4-5-11-28)27-23-18(16)19(25)20(32-23)22(29)26-14-6-8-15(30-3)9-7-14/h6-9H,4-5,10-13,25H2,1-3H3,(H,26,29).
What are the key properties of 3-amino-N-(4-methoxyphenyl)-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-tetraene-4-carboxamide?
3-amino-N-(4-methoxyphenyl)-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-tetraene-4-carboxamide has a molecular weight of 452.58 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(4-methoxyphenyl)-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-tetraene-4-carboxamide is sourced from PubChem (CID 4974553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).