6-oxo-7-(5-phenoxy-2-pyridinyl)-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

C28H24N6O4S — CID 129220613

IUPAC6-oxo-7-(5-phenoxy-2-pyridinyl)-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)N4c2ccc(Oc3ccccc3)cn2)C1
InChIInChI=1S/C28H24N6O4S/c1-2-22(35)33-14-6-7-17(16-33)31-26(36)25-24-23-20(12-13-29-27(23)39-25)34(28(37)32-24)21-11-10-19(15-30-21)38-18-8-4-3-5-9-18/h2-5,8-13,15,17H,1,6-7,14,16H2,(H,31,36)(H,32,37)/t17-/m1/s1
InChIKeyMFTJBUNPOFWPMH-QGZVFWFLSA-N
MW540.61 g/mol
LogP5.07
Rot. Bonds6

About 6-oxo-7-(5-phenoxy-2-pyridinyl)-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

6-oxo-7-(5-phenoxy-2-pyridinyl)-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 129220613) has the molecular formula C28H24N6O4S and a molecular weight of 540.61 g/mol. Its IUPAC name is 6-oxo-7-(5-phenoxy-2-pyridinyl)-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 Name6-oxo-7-(5-phenoxy-2-pyridinyl)-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 CID129220613
Molecular FormulaC28H24N6O4S
Molecular Weight540.61 g/mol
Exact Mass540.16
IUPAC Name6-oxo-7-(5-phenoxy-2-pyridinyl)-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)N4c2ccc(Oc3ccccc3)cn2)C1
InChIInChI=1S/C28H24N6O4S/c1-2-22(35)33-14-6-7-17(16-33)31-26(36)25-24-23-20(12-13-29-27(23)39-25)34(28(37)32-24)21-11-10-19(15-30-21)38-18-8-4-3-5-9-18/h2-5,8-13,15,17H,1,6-7,14,16H2,(H,31,36)(H,32,37)/t17-/m1/s1
InChIKeyMFTJBUNPOFWPMH-QGZVFWFLSA-N
XLogP5.07
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.61
LogP ≤ 55.07
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 6-oxo-7-(5-phenoxy-2-pyridinyl)-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 6-oxo-7-(5-phenoxy-2-pyridinyl)-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 129220613) is 6-oxo-7-(5-phenoxy-2-pyridinyl)-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 6-oxo-7-(5-phenoxy-2-pyridinyl)-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 6-oxo-7-(5-phenoxy-2-pyridinyl)-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)N4c2ccc(Oc3ccccc3)cn2)C1.
What is the InChIKey of 6-oxo-7-(5-phenoxy-2-pyridinyl)-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 MFTJBUNPOFWPMH-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H24N6O4S/c1-2-22(35)33-14-6-7-17(16-33)31-26(36)25-24-23-20(12-13-29-27(23)39-25)34(28(37)32-24)21-11-10-19(15-30-21)38-18-8-4-3-5-9-18/h2-5,8-13,15,17H,1,6-7,14,16H2,(H,31,36)(H,32,37)/t17-/m1/s1.
What are the key properties of 6-oxo-7-(5-phenoxy-2-pyridinyl)-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?
6-oxo-7-(5-phenoxy-2-pyridinyl)-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 540.61 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-7-(5-phenoxy-2-pyridinyl)-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 129220613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).