7-[5-[(6-methyl-2-pyridinyl)oxy]-2-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C28H25N7O4S — CID 129233750

About 7-[5-[(6-methyl-2-pyridinyl)oxy]-2-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-[5-[(6-methyl-2-pyridinyl)oxy]-2-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129233750) has the molecular formula C28H25N7O4S and a molecular weight of 555.62 g/mol. Its IUPAC name is 7-[5-[(6-methyl-2-pyridinyl)oxy]-2-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: 7-[5-[(6-methyl-2-pyridinyl)oxy]-2-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 129233750
• Molecular Formula: C28H25N7O4S
• Molecular Weight: 555.62 g/mol
• Exact Mass: 555.17
• IUPAC Name: 7-[5-[(6-methyl-2-pyridinyl)oxy]-2-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: C=CC(=O)N[C@H]1CCC[C@H]1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2cccc(C)n2)cn1
• InChI: InChI=1S/C28H25N7O4S/c1-3-21(36)32-17-7-5-8-18(17)33-26(37)25-24-23-19(12-13-29-27(23)40-25)35(28(38)34-24)20-11-10-16(14-30-20)39-22-9-4-6-15(2)31-22/h3-4,6,9-14,17-18H,1,5,7-8H2,2H3,(H,32,36)(H,33,37)(H,34,38)/t17-,18+/m0/s1
• InChIKey: MEMOBIHKPOZZRO-ZWKOTPCHSA-N
• XLogP: 4.82
• TPSA: 138.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.62
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[5-[(6-methyl-2-pyridinyl)oxy]-2-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-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-[5-[(6-methyl-2-pyridinyl)oxy]-2-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129233750) is 7-[5-[(6-methyl-2-pyridinyl)oxy]-2-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-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-[5-[(6-methyl-2-pyridinyl)oxy]-2-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-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-[5-[(6-methyl-2-pyridinyl)oxy]-2-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-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)N[C@H]1CCC[C@H]1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2cccc(C)n2)cn1.

What is the InChIKey of 7-[5-[(6-methyl-2-pyridinyl)oxy]-2-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is MEMOBIHKPOZZRO-ZWKOTPCHSA-N. The full InChI is InChI=1S/C28H25N7O4S/c1-3-21(36)32-17-7-5-8-18(17)33-26(37)25-24-23-19(12-13-29-27(23)40-25)35(28(38)34-24)20-11-10-16(14-30-20)39-22-9-4-6-15(2)31-22/h3-4,6,9-14,17-18H,1,5,7-8H2,2H3,(H,32,36)(H,33,37)(H,34,38)/t17-,18+/m0/s1.

What are the key properties of 7-[5-[(6-methyl-2-pyridinyl)oxy]-2-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

7-[5-[(6-methyl-2-pyridinyl)oxy]-2-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-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 555.62 g/mol, XLogP of 4.82, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[(6-methyl-2-pyridinyl)oxy]-2-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-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 129233750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).