7-(3-methyl-5-phenoxy-2-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

C29H26N6O4S — CID 129220135

IUPAC7-(3-methyl-5-phenoxy-2-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)N4c2ncc(Oc3ccccc3)cc2C)C1
InChIInChI=1S/C29H26N6O4S/c1-3-22(36)34-13-7-8-18(16-34)32-27(37)25-24-23-21(11-12-30-28(23)40-25)35(29(38)33-24)26-17(2)14-20(15-31-26)39-19-9-5-4-6-10-19/h3-6,9-12,14-15,18H,1,7-8,13,16H2,2H3,(H,32,37)(H,33,38)/t18-/m1/s1
InChIKeyYHKDRHBXDSJIFI-GOSISDBHSA-N
MW554.63 g/mol
LogP5.38
Rot. Bonds6

About 7-(3-methyl-5-phenoxy-2-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-(3-methyl-5-phenoxy-2-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 129220135) has the molecular formula C29H26N6O4S and a molecular weight of 554.63 g/mol. Its IUPAC name is 7-(3-methyl-5-phenoxy-2-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-(3-methyl-5-phenoxy-2-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 CID129220135
Molecular FormulaC29H26N6O4S
Molecular Weight554.63 g/mol
Exact Mass554.17
IUPAC Name7-(3-methyl-5-phenoxy-2-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)N4c2ncc(Oc3ccccc3)cc2C)C1
InChIInChI=1S/C29H26N6O4S/c1-3-22(36)34-13-7-8-18(16-34)32-27(37)25-24-23-21(11-12-30-28(23)40-25)35(29(38)33-24)26-17(2)14-20(15-31-26)39-19-9-5-4-6-10-19/h3-6,9-12,14-15,18H,1,7-8,13,16H2,2H3,(H,32,37)(H,33,38)/t18-/m1/s1
InChIKeyYHKDRHBXDSJIFI-GOSISDBHSA-N
XLogP5.38
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.63
LogP ≤ 55.38
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-(3-methyl-5-phenoxy-2-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-(3-methyl-5-phenoxy-2-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 129220135) is 7-(3-methyl-5-phenoxy-2-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-(3-methyl-5-phenoxy-2-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-(3-methyl-5-phenoxy-2-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)N4c2ncc(Oc3ccccc3)cc2C)C1.
What is the InChIKey of 7-(3-methyl-5-phenoxy-2-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 YHKDRHBXDSJIFI-GOSISDBHSA-N. The full InChI is InChI=1S/C29H26N6O4S/c1-3-22(36)34-13-7-8-18(16-34)32-27(37)25-24-23-21(11-12-30-28(23)40-25)35(29(38)33-24)26-17(2)14-20(15-31-26)39-19-9-5-4-6-10-19/h3-6,9-12,14-15,18H,1,7-8,13,16H2,2H3,(H,32,37)(H,33,38)/t18-/m1/s1.
What are the key properties of 7-(3-methyl-5-phenoxy-2-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-(3-methyl-5-phenoxy-2-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 554.63 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methyl-5-phenoxy-2-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 129220135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).