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

C32H35N5O3S — CID 175138173

IUPAC5,7,11-triamino-7-(2,3-dimethyl-4-phenoxyphenyl)-N-(1-methylpiperidin-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCc1c(Oc2ccccc2)ccc(C2(N)C(=O)C(N)c3c(C(=O)NC4CCCN(C)C4)sc4c(N)ccc2c34)c1C
InChIInChI=1S/C32H35N5O3S/c1-17-18(2)24(40-20-9-5-4-6-10-20)14-12-21(17)32(35)22-11-13-23(33)28-25(22)26(27(34)30(32)38)29(41-28)31(39)36-19-8-7-15-37(3)16-19/h4-6,9-14,19,27H,7-8,15-16,33-35H2,1-3H3,(H,36,39)
InChIKeyBAYYJJUSHRSUME-UHFFFAOYSA-N
MW569.73 g/mol
LogP4.50
Rot. Bonds5

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

5,7,11-triamino-7-(2,3-dimethyl-4-phenoxyphenyl)-N-(1-methylpiperidin-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175138173) has the molecular formula C32H35N5O3S and a molecular weight of 569.73 g/mol. Its IUPAC name is 5,7,11-triamino-7-(2,3-dimethyl-4-phenoxyphenyl)-N-(1-methylpiperidin-3-yl)-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-7-(2,3-dimethyl-4-phenoxyphenyl)-N-(1-methylpiperidin-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID175138173
Molecular FormulaC32H35N5O3S
Molecular Weight569.73 g/mol
Exact Mass569.25
IUPAC Name5,7,11-triamino-7-(2,3-dimethyl-4-phenoxyphenyl)-N-(1-methylpiperidin-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCc1c(Oc2ccccc2)ccc(C2(N)C(=O)C(N)c3c(C(=O)NC4CCCN(C)C4)sc4c(N)ccc2c34)c1C
InChIInChI=1S/C32H35N5O3S/c1-17-18(2)24(40-20-9-5-4-6-10-20)14-12-21(17)32(35)22-11-13-23(33)28-25(22)26(27(34)30(32)38)29(41-28)31(39)36-19-8-7-15-37(3)16-19/h4-6,9-14,19,27H,7-8,15-16,33-35H2,1-3H3,(H,36,39)
InChIKeyBAYYJJUSHRSUME-UHFFFAOYSA-N
XLogP4.50
TPSA136.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.73
LogP ≤ 54.50
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-7-(2,3-dimethyl-4-phenoxyphenyl)-N-(1-methylpiperidin-3-yl)-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-7-(2,3-dimethyl-4-phenoxyphenyl)-N-(1-methylpiperidin-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175138173) is 5,7,11-triamino-7-(2,3-dimethyl-4-phenoxyphenyl)-N-(1-methylpiperidin-3-yl)-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-7-(2,3-dimethyl-4-phenoxyphenyl)-N-(1-methylpiperidin-3-yl)-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-7-(2,3-dimethyl-4-phenoxyphenyl)-N-(1-methylpiperidin-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1c(Oc2ccccc2)ccc(C2(N)C(=O)C(N)c3c(C(=O)NC4CCCN(C)C4)sc4c(N)ccc2c34)c1C.
What is the InChIKey of 5,7,11-triamino-7-(2,3-dimethyl-4-phenoxyphenyl)-N-(1-methylpiperidin-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is BAYYJJUSHRSUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O3S/c1-17-18(2)24(40-20-9-5-4-6-10-20)14-12-21(17)32(35)22-11-13-23(33)28-25(22)26(27(34)30(32)38)29(41-28)31(39)36-19-8-7-15-37(3)16-19/h4-6,9-14,19,27H,7-8,15-16,33-35H2,1-3H3,(H,36,39).
What are the key properties of 5,7,11-triamino-7-(2,3-dimethyl-4-phenoxyphenyl)-N-(1-methylpiperidin-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
5,7,11-triamino-7-(2,3-dimethyl-4-phenoxyphenyl)-N-(1-methylpiperidin-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 569.73 g/mol, XLogP of 4.50, 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-7-(2,3-dimethyl-4-phenoxyphenyl)-N-(1-methylpiperidin-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175138173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).