7-[5-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]-6-oxo-5-[(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 175778929

About 7-[5-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]-6-oxo-5-[(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-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]-6-oxo-5-[(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 175778929) has the molecular formula C28H25N7O4S and a molecular weight of 555.62 g/mol. Its IUPAC name is 7-[5-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]-6-oxo-5-[(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-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]-6-oxo-5-[(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: 175778929
• Molecular Formula: C28H25N7O4S
• Molecular Weight: 555.62 g/mol
• Exact Mass: 555.17
• IUPAC Name: 7-[5-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]-6-oxo-5-[(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]1N1C(=O)N(c2ccc(Oc3cccnc3C)cn2)c2ccnc3sc(C(N)=O)c1c23
• InChI: InChI=1S/C28H25N7O4S/c1-3-22(36)33-17-6-4-7-18(17)35-24-23-19(11-13-31-27(23)40-25(24)26(29)37)34(28(35)38)21-10-9-16(14-32-21)39-20-8-5-12-30-15(20)2/h3,5,8-14,17-18H,1,4,6-7H2,2H3,(H2,29,37)(H,33,36)/t17-,18+/m0/s1
• InChIKey: OWMKASBDMBWBCJ-ZWKOTPCHSA-N
• XLogP: 4.59
• TPSA: 143.64 Ų
• H-Bond Donors: 2
• 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	4.59
H-Bond Donors ≤ 5	2
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-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]-6-oxo-5-[(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-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]-6-oxo-5-[(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 175778929) is 7-[5-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]-6-oxo-5-[(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-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]-6-oxo-5-[(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-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]-6-oxo-5-[(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]1N1C(=O)N(c2ccc(Oc3cccnc3C)cn2)c2ccnc3sc(C(N)=O)c1c23.

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

What are the key properties of 7-[5-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]-6-oxo-5-[(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-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]-6-oxo-5-[(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 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]-6-oxo-5-[(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 175778929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).