5,7,11-triamino-7-(4-methoxy-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

C25H29N5O3S — CID 175139380

IUPAC5,7,11-triamino-7-(4-methoxy-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
SMILESCOc1ccc(C2(N)C(=O)C(N)c3c(C(=O)NC4CCCNC4)sc4c(N)ccc2c34)c(C)c1
InChIInChI=1S/C25H29N5O3S/c1-12-10-14(33-2)5-6-15(12)25(28)16-7-8-17(26)21-18(16)19(20(27)23(25)31)22(34-21)24(32)30-13-4-3-9-29-11-13/h5-8,10,13,20,29H,3-4,9,11,26-28H2,1-2H3,(H,30,32)
InChIKeyQLJYYOJTRDSQPM-UHFFFAOYSA-N
MW479.61 g/mol
LogP2.07
Rot. Bonds4

About 5,7,11-triamino-7-(4-methoxy-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-methoxy-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 175139380) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is 5,7,11-triamino-7-(4-methoxy-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-methoxy-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 CID175139380
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name5,7,11-triamino-7-(4-methoxy-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
SMILESCOc1ccc(C2(N)C(=O)C(N)c3c(C(=O)NC4CCCNC4)sc4c(N)ccc2c34)c(C)c1
InChIInChI=1S/C25H29N5O3S/c1-12-10-14(33-2)5-6-15(12)25(28)16-7-8-17(26)21-18(16)19(20(27)23(25)31)22(34-21)24(32)30-13-4-3-9-29-11-13/h5-8,10,13,20,29H,3-4,9,11,26-28H2,1-2H3,(H,30,32)
InChIKeyQLJYYOJTRDSQPM-UHFFFAOYSA-N
XLogP2.07
TPSA145.49 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 52.07
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-(4-methoxy-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-methoxy-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 175139380) is 5,7,11-triamino-7-(4-methoxy-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-methoxy-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-methoxy-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 COc1ccc(C2(N)C(=O)C(N)c3c(C(=O)NC4CCCNC4)sc4c(N)ccc2c34)c(C)c1.
What is the InChIKey of 5,7,11-triamino-7-(4-methoxy-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 QLJYYOJTRDSQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-12-10-14(33-2)5-6-15(12)25(28)16-7-8-17(26)21-18(16)19(20(27)23(25)31)22(34-21)24(32)30-13-4-3-9-29-11-13/h5-8,10,13,20,29H,3-4,9,11,26-28H2,1-2H3,(H,30,32).
What are the key properties of 5,7,11-triamino-7-(4-methoxy-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-methoxy-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 479.61 g/mol, XLogP of 2.07, 4 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-(4-methoxy-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 175139380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).