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

C28H30N6O2S — CID 175303211

IUPAC5,7,11-triamino-6-oxo-7-(2-phenyl-4-pyridinyl)-N-piperidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxamide
SMILESNc1ccc2c3c1SC(C(=O)NC1CCCNC1)C3C(N)C(=O)C2(N)c1ccnc(-c2ccccc2)c1
InChIInChI=1S/C28H30N6O2S/c29-19-9-8-18-21-22(25(37-24(19)21)27(36)34-17-7-4-11-32-14-17)23(30)26(35)28(18,31)16-10-12-33-20(13-16)15-5-2-1-3-6-15/h1-3,5-6,8-10,12-13,17,22-23,25,32H,4,7,11,14,29-31H2,(H,34,36)
InChIKeySZQJVYDMNLOHFP-UHFFFAOYSA-N
MW514.66 g/mol
LogP1.87
Rot. Bonds4

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

5,7,11-triamino-6-oxo-7-(2-phenyl-4-pyridinyl)-N-piperidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxamide (PubChem CID 175303211) has the molecular formula C28H30N6O2S and a molecular weight of 514.66 g/mol. Its IUPAC name is 5,7,11-triamino-6-oxo-7-(2-phenyl-4-pyridinyl)-N-piperidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxamide.

Molecular Properties

Compound Name5,7,11-triamino-6-oxo-7-(2-phenyl-4-pyridinyl)-N-piperidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxamide
PubChem CID175303211
Molecular FormulaC28H30N6O2S
Molecular Weight514.66 g/mol
Exact Mass514.22
IUPAC Name5,7,11-triamino-6-oxo-7-(2-phenyl-4-pyridinyl)-N-piperidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxamide
SMILESNc1ccc2c3c1SC(C(=O)NC1CCCNC1)C3C(N)C(=O)C2(N)c1ccnc(-c2ccccc2)c1
InChIInChI=1S/C28H30N6O2S/c29-19-9-8-18-21-22(25(37-24(19)21)27(36)34-17-7-4-11-32-14-17)23(30)26(35)28(18,31)16-10-12-33-20(13-16)15-5-2-1-3-6-15/h1-3,5-6,8-10,12-13,17,22-23,25,32H,4,7,11,14,29-31H2,(H,34,36)
InChIKeySZQJVYDMNLOHFP-UHFFFAOYSA-N
XLogP1.87
TPSA149.15 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.66
LogP ≤ 51.87
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-6-oxo-7-(2-phenyl-4-pyridinyl)-N-piperidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxamide?
The IUPAC name of 5,7,11-triamino-6-oxo-7-(2-phenyl-4-pyridinyl)-N-piperidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxamide (CID 175303211) is 5,7,11-triamino-6-oxo-7-(2-phenyl-4-pyridinyl)-N-piperidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxamide.
What is the SMILES notation for 5,7,11-triamino-6-oxo-7-(2-phenyl-4-pyridinyl)-N-piperidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxamide?
The canonical SMILES for 5,7,11-triamino-6-oxo-7-(2-phenyl-4-pyridinyl)-N-piperidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxamide is Nc1ccc2c3c1SC(C(=O)NC1CCCNC1)C3C(N)C(=O)C2(N)c1ccnc(-c2ccccc2)c1.
What is the InChIKey of 5,7,11-triamino-6-oxo-7-(2-phenyl-4-pyridinyl)-N-piperidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxamide?
The InChIKey is SZQJVYDMNLOHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2S/c29-19-9-8-18-21-22(25(37-24(19)21)27(36)34-17-7-4-11-32-14-17)23(30)26(35)28(18,31)16-10-12-33-20(13-16)15-5-2-1-3-6-15/h1-3,5-6,8-10,12-13,17,22-23,25,32H,4,7,11,14,29-31H2,(H,34,36).
What are the key properties of 5,7,11-triamino-6-oxo-7-(2-phenyl-4-pyridinyl)-N-piperidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxamide?
5,7,11-triamino-6-oxo-7-(2-phenyl-4-pyridinyl)-N-piperidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxamide has a molecular weight of 514.66 g/mol, XLogP of 1.87, 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-6-oxo-7-(2-phenyl-4-pyridinyl)-N-piperidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxamide is sourced from PubChem (CID 175303211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).