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

C31H32N6O4S — CID 175357544

IUPAC5,7,11-triamino-7-[4-(2-carbamoylphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCc1cc(Oc2ccccc2C(N)=O)ccc1C1(N)C(=O)C(N)c2c(C(=O)NC3CCCNC3)sc3c(N)ccc1c23
InChIInChI=1S/C31H32N6O4S/c1-15-13-17(41-22-7-3-2-6-18(22)29(34)39)8-9-19(15)31(35)20-10-11-21(32)26-23(20)24(25(33)28(31)38)27(42-26)30(40)37-16-5-4-12-36-14-16/h2-3,6-11,13,16,25,36H,4-5,12,14,32-33,35H2,1H3,(H2,34,39)(H,37,40)
InChIKeyRTKQFLLHAUUTEF-UHFFFAOYSA-N
MW584.70 g/mol
LogP2.95
Rot. Bonds6

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

5,7,11-triamino-7-[4-(2-carbamoylphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175357544) has the molecular formula C31H32N6O4S and a molecular weight of 584.70 g/mol. Its IUPAC name is 5,7,11-triamino-7-[4-(2-carbamoylphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-3-yl-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-[4-(2-carbamoylphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID175357544
Molecular FormulaC31H32N6O4S
Molecular Weight584.70 g/mol
Exact Mass584.22
IUPAC Name5,7,11-triamino-7-[4-(2-carbamoylphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCc1cc(Oc2ccccc2C(N)=O)ccc1C1(N)C(=O)C(N)c2c(C(=O)NC3CCCNC3)sc3c(N)ccc1c23
InChIInChI=1S/C31H32N6O4S/c1-15-13-17(41-22-7-3-2-6-18(22)29(34)39)8-9-19(15)31(35)20-10-11-21(32)26-23(20)24(25(33)28(31)38)27(42-26)30(40)37-16-5-4-12-36-14-16/h2-3,6-11,13,16,25,36H,4-5,12,14,32-33,35H2,1H3,(H2,34,39)(H,37,40)
InChIKeyRTKQFLLHAUUTEF-UHFFFAOYSA-N
XLogP2.95
TPSA188.58 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.70
LogP ≤ 52.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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-[4-(2-carbamoylphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-3-yl-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-[4-(2-carbamoylphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175357544) is 5,7,11-triamino-7-[4-(2-carbamoylphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-3-yl-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-[4-(2-carbamoylphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-3-yl-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-[4-(2-carbamoylphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1cc(Oc2ccccc2C(N)=O)ccc1C1(N)C(=O)C(N)c2c(C(=O)NC3CCCNC3)sc3c(N)ccc1c23.
What is the InChIKey of 5,7,11-triamino-7-[4-(2-carbamoylphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is RTKQFLLHAUUTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O4S/c1-15-13-17(41-22-7-3-2-6-18(22)29(34)39)8-9-19(15)31(35)20-10-11-21(32)26-23(20)24(25(33)28(31)38)27(42-26)30(40)37-16-5-4-12-36-14-16/h2-3,6-11,13,16,25,36H,4-5,12,14,32-33,35H2,1H3,(H2,34,39)(H,37,40).
What are the key properties of 5,7,11-triamino-7-[4-(2-carbamoylphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
5,7,11-triamino-7-[4-(2-carbamoylphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 584.70 g/mol, XLogP of 2.95, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,11-triamino-7-[4-(2-carbamoylphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175357544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).