5,7,11-triamino-N-(1-methylpiperidin-3-yl)-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C28H35N5O3S — CID 175139649

IUPAC5,7,11-triamino-N-(1-methylpiperidin-3-yl)-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCc1cc(OC(C)C)ccc1C1(N)C(=O)C(N)c2c(C(=O)NC3CCCN(C)C3)sc3c(N)ccc1c23
InChIInChI=1S/C28H35N5O3S/c1-14(2)36-17-7-8-18(15(3)12-17)28(31)19-9-10-20(29)24-21(19)22(23(30)26(28)34)25(37-24)27(35)32-16-6-5-11-33(4)13-16/h7-10,12,14,16,23H,5-6,11,13,29-31H2,1-4H3,(H,32,35)
InChIKeyZZRINUNPCZPJPL-UHFFFAOYSA-N
MW521.69 g/mol
LogP3.19
Rot. Bonds5

About 5,7,11-triamino-N-(1-methylpiperidin-3-yl)-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

5,7,11-triamino-N-(1-methylpiperidin-3-yl)-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175139649) has the molecular formula C28H35N5O3S and a molecular weight of 521.69 g/mol. Its IUPAC name is 5,7,11-triamino-N-(1-methylpiperidin-3-yl)-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name5,7,11-triamino-N-(1-methylpiperidin-3-yl)-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID175139649
Molecular FormulaC28H35N5O3S
Molecular Weight521.69 g/mol
Exact Mass521.25
IUPAC Name5,7,11-triamino-N-(1-methylpiperidin-3-yl)-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCc1cc(OC(C)C)ccc1C1(N)C(=O)C(N)c2c(C(=O)NC3CCCN(C)C3)sc3c(N)ccc1c23
InChIInChI=1S/C28H35N5O3S/c1-14(2)36-17-7-8-18(15(3)12-17)28(31)19-9-10-20(29)24-21(19)22(23(30)26(28)34)25(37-24)27(35)32-16-6-5-11-33(4)13-16/h7-10,12,14,16,23H,5-6,11,13,29-31H2,1-4H3,(H,32,35)
InChIKeyZZRINUNPCZPJPL-UHFFFAOYSA-N
XLogP3.19
TPSA136.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.69
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7,11-triamino-N-(1-methylpiperidin-3-yl)-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of 5,7,11-triamino-N-(1-methylpiperidin-3-yl)-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175139649) is 5,7,11-triamino-N-(1-methylpiperidin-3-yl)-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for 5,7,11-triamino-N-(1-methylpiperidin-3-yl)-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for 5,7,11-triamino-N-(1-methylpiperidin-3-yl)-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1cc(OC(C)C)ccc1C1(N)C(=O)C(N)c2c(C(=O)NC3CCCN(C)C3)sc3c(N)ccc1c23.
What is the InChIKey of 5,7,11-triamino-N-(1-methylpiperidin-3-yl)-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is ZZRINUNPCZPJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3S/c1-14(2)36-17-7-8-18(15(3)12-17)28(31)19-9-10-20(29)24-21(19)22(23(30)26(28)34)25(37-24)27(35)32-16-6-5-11-33(4)13-16/h7-10,12,14,16,23H,5-6,11,13,29-31H2,1-4H3,(H,32,35).
What are the key properties of 5,7,11-triamino-N-(1-methylpiperidin-3-yl)-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
5,7,11-triamino-N-(1-methylpiperidin-3-yl)-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 521.69 g/mol, XLogP of 3.19, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,11-triamino-N-(1-methylpiperidin-3-yl)-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175139649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).