7-(4-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C26H28N6O4S — CID 129220107

IUPAC7-(4-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cnc(OC(C)C)cc2C)C1
InChIInChI=1S/C26H28N6O4S/c1-5-20(33)31-10-6-7-16(13-31)29-24(34)23-22-21-17(8-9-27-25(21)37-23)32(26(35)30-22)18-12-28-19(11-15(18)4)36-14(2)3/h5,8-9,11-12,14,16H,1,6-7,10,13H2,2-4H3,(H,29,34)(H,30,35)/t16-/m1/s1
InChIKeyKKABTGLLFMGRGR-MRXNPFEDSA-N
MW520.62 g/mol
LogP4.38
Rot. Bonds6

About 7-(4-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-(4-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129220107) has the molecular formula C26H28N6O4S and a molecular weight of 520.62 g/mol. Its IUPAC name is 7-(4-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name7-(4-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID129220107
Molecular FormulaC26H28N6O4S
Molecular Weight520.62 g/mol
Exact Mass520.19
IUPAC Name7-(4-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cnc(OC(C)C)cc2C)C1
InChIInChI=1S/C26H28N6O4S/c1-5-20(33)31-10-6-7-16(13-31)29-24(34)23-22-21-17(8-9-27-25(21)37-23)32(26(35)30-22)18-12-28-19(11-15(18)4)36-14(2)3/h5,8-9,11-12,14,16H,1,6-7,10,13H2,2-4H3,(H,29,34)(H,30,35)/t16-/m1/s1
InChIKeyKKABTGLLFMGRGR-MRXNPFEDSA-N
XLogP4.38
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.62
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of 7-(4-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129220107) is 7-(4-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for 7-(4-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for 7-(4-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cnc(OC(C)C)cc2C)C1.
What is the InChIKey of 7-(4-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is KKABTGLLFMGRGR-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H28N6O4S/c1-5-20(33)31-10-6-7-16(13-31)29-24(34)23-22-21-17(8-9-27-25(21)37-23)32(26(35)30-22)18-12-28-19(11-15(18)4)36-14(2)3/h5,8-9,11-12,14,16H,1,6-7,10,13H2,2-4H3,(H,29,34)(H,30,35)/t16-/m1/s1.
What are the key properties of 7-(4-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
7-(4-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 520.62 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 129220107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).