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

C31H33N5O3S — CID 175137421

IUPAC5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-N-(2-methylpiperidin-4-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCc1cc(Oc2ccccc2)ccc1C1(N)C(=O)C(N)c2c(C(=O)NC3CCNC(C)C3)sc3c(N)ccc1c23
InChIInChI=1S/C31H33N5O3S/c1-16-14-20(39-19-6-4-3-5-7-19)8-9-21(16)31(34)22-10-11-23(32)27-24(22)25(26(33)29(31)37)28(40-27)30(38)36-18-12-13-35-17(2)15-18/h3-11,14,17-18,26,35H,12-13,15,32-34H2,1-2H3,(H,36,38)
InChIKeyYQIWYZIAVURPHT-UHFFFAOYSA-N
MW555.70 g/mol
LogP4.24
Rot. Bonds5

About 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-N-(2-methylpiperidin-4-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-methyl-4-phenoxyphenyl)-N-(2-methylpiperidin-4-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175137421) has the molecular formula C31H33N5O3S and a molecular weight of 555.70 g/mol. Its IUPAC name is 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-N-(2-methylpiperidin-4-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-methyl-4-phenoxyphenyl)-N-(2-methylpiperidin-4-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID175137421
Molecular FormulaC31H33N5O3S
Molecular Weight555.70 g/mol
Exact Mass555.23
IUPAC Name5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-N-(2-methylpiperidin-4-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCc1cc(Oc2ccccc2)ccc1C1(N)C(=O)C(N)c2c(C(=O)NC3CCNC(C)C3)sc3c(N)ccc1c23
InChIInChI=1S/C31H33N5O3S/c1-16-14-20(39-19-6-4-3-5-7-19)8-9-21(16)31(34)22-10-11-23(32)27-24(22)25(26(33)29(31)37)28(40-27)30(38)36-18-12-13-35-17(2)15-18/h3-11,14,17-18,26,35H,12-13,15,32-34H2,1-2H3,(H,36,38)
InChIKeyYQIWYZIAVURPHT-UHFFFAOYSA-N
XLogP4.24
TPSA145.49 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.70
LogP ≤ 54.24
H-Bond Donors ≤ 55
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-methyl-4-phenoxyphenyl)-N-(2-methylpiperidin-4-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-methyl-4-phenoxyphenyl)-N-(2-methylpiperidin-4-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175137421) is 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-N-(2-methylpiperidin-4-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-methyl-4-phenoxyphenyl)-N-(2-methylpiperidin-4-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-methyl-4-phenoxyphenyl)-N-(2-methylpiperidin-4-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1cc(Oc2ccccc2)ccc1C1(N)C(=O)C(N)c2c(C(=O)NC3CCNC(C)C3)sc3c(N)ccc1c23.
What is the InChIKey of 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-N-(2-methylpiperidin-4-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is YQIWYZIAVURPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3S/c1-16-14-20(39-19-6-4-3-5-7-19)8-9-21(16)31(34)22-10-11-23(32)27-24(22)25(26(33)29(31)37)28(40-27)30(38)36-18-12-13-35-17(2)15-18/h3-11,14,17-18,26,35H,12-13,15,32-34H2,1-2H3,(H,36,38).
What are the key properties of 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-N-(2-methylpiperidin-4-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-methyl-4-phenoxyphenyl)-N-(2-methylpiperidin-4-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 555.70 g/mol, XLogP of 4.24, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-N-(2-methylpiperidin-4-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 175137421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).