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

C24H29N5O3S — CID 175139286

IUPAC5,7,11-triamino-7-(4-methoxy-2-methylphenyl)-6-oxo-N-pyrrolidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxamide
SMILESCOc1ccc(C2(N)C(=O)C(N)C3c4c2ccc(N)c4SC3C(=O)NC2CCNC2)c(C)c1
InChIInChI=1S/C24H29N5O3S/c1-11-9-13(32-2)3-4-14(11)24(27)15-5-6-16(25)20-17(15)18(19(26)22(24)30)21(33-20)23(31)29-12-7-8-28-10-12/h3-6,9,12,18-19,21,28H,7-8,10,25-27H2,1-2H3,(H,29,31)
InChIKeyRMKMUWBXVVONIO-UHFFFAOYSA-N
MW467.60 g/mol
LogP0.73
Rot. Bonds4

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

5,7,11-triamino-7-(4-methoxy-2-methylphenyl)-6-oxo-N-pyrrolidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxamide (PubChem CID 175139286) has the molecular formula C24H29N5O3S and a molecular weight of 467.60 g/mol. Its IUPAC name is 5,7,11-triamino-7-(4-methoxy-2-methylphenyl)-6-oxo-N-pyrrolidin-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-7-(4-methoxy-2-methylphenyl)-6-oxo-N-pyrrolidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxamide
PubChem CID175139286
Molecular FormulaC24H29N5O3S
Molecular Weight467.60 g/mol
Exact Mass467.20
IUPAC Name5,7,11-triamino-7-(4-methoxy-2-methylphenyl)-6-oxo-N-pyrrolidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxamide
SMILESCOc1ccc(C2(N)C(=O)C(N)C3c4c2ccc(N)c4SC3C(=O)NC2CCNC2)c(C)c1
InChIInChI=1S/C24H29N5O3S/c1-11-9-13(32-2)3-4-14(11)24(27)15-5-6-16(25)20-17(15)18(19(26)22(24)30)21(33-20)23(31)29-12-7-8-28-10-12/h3-6,9,12,18-19,21,28H,7-8,10,25-27H2,1-2H3,(H,29,31)
InChIKeyRMKMUWBXVVONIO-UHFFFAOYSA-N
XLogP0.73
TPSA145.49 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 50.73
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-pyrrolidin-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-7-(4-methoxy-2-methylphenyl)-6-oxo-N-pyrrolidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxamide (CID 175139286) is 5,7,11-triamino-7-(4-methoxy-2-methylphenyl)-6-oxo-N-pyrrolidin-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-7-(4-methoxy-2-methylphenyl)-6-oxo-N-pyrrolidin-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-7-(4-methoxy-2-methylphenyl)-6-oxo-N-pyrrolidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxamide is COc1ccc(C2(N)C(=O)C(N)C3c4c2ccc(N)c4SC3C(=O)NC2CCNC2)c(C)c1.
What is the InChIKey of 5,7,11-triamino-7-(4-methoxy-2-methylphenyl)-6-oxo-N-pyrrolidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxamide?
The InChIKey is RMKMUWBXVVONIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S/c1-11-9-13(32-2)3-4-14(11)24(27)15-5-6-16(25)20-17(15)18(19(26)22(24)30)21(33-20)23(31)29-12-7-8-28-10-12/h3-6,9,12,18-19,21,28H,7-8,10,25-27H2,1-2H3,(H,29,31).
What are the key properties of 5,7,11-triamino-7-(4-methoxy-2-methylphenyl)-6-oxo-N-pyrrolidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxamide?
5,7,11-triamino-7-(4-methoxy-2-methylphenyl)-6-oxo-N-pyrrolidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxamide has a molecular weight of 467.60 g/mol, XLogP of 0.73, 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-pyrrolidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxamide is sourced from PubChem (CID 175139286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).