7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1S,3S)-3-(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

C29H26N6O4S — CID 129233705

About 7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1S,3S)-3-(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-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1S,3S)-3-(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 129233705) has the molecular formula C29H26N6O4S and a molecular weight of 554.63 g/mol. Its IUPAC name is 7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1S,3S)-3-(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-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1S,3S)-3-(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: 129233705
• Molecular Formula: C29H26N6O4S
• Molecular Weight: 554.63 g/mol
• Exact Mass: 554.17
• IUPAC Name: 7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1S,3S)-3-(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]1CC[C@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cnc(Oc3ccccc3)cc2C)C1
• InChI: InChI=1S/C29H26N6O4S/c1-3-22(36)32-17-9-10-18(14-17)33-27(37)26-25-24-20(11-12-30-28(24)40-26)35(29(38)34-25)21-15-31-23(13-16(21)2)39-19-7-5-4-6-8-19/h3-8,11-13,15,17-18H,1,9-10,14H2,2H3,(H,32,36)(H,33,37)(H,34,38)/t17-,18-/m0/s1
• InChIKey: CMCPSNNPMLFXEZ-ROUUACIJSA-N
• XLogP: 5.43
• TPSA: 125.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1S,3S)-3-(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-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1S,3S)-3-(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 129233705) is 7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1S,3S)-3-(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-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1S,3S)-3-(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-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1S,3S)-3-(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]1CC[C@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cnc(Oc3ccccc3)cc2C)C1.

What is the InChIKey of 7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1S,3S)-3-(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 CMCPSNNPMLFXEZ-ROUUACIJSA-N. The full InChI is InChI=1S/C29H26N6O4S/c1-3-22(36)32-17-9-10-18(14-17)33-27(37)26-25-24-20(11-12-30-28(24)40-26)35(29(38)34-25)21-15-31-23(13-16(21)2)39-19-7-5-4-6-8-19/h3-8,11-13,15,17-18H,1,9-10,14H2,2H3,(H,32,36)(H,33,37)(H,34,38)/t17-,18-/m0/s1.

What are the key properties of 7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1S,3S)-3-(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-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1S,3S)-3-(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 554.63 g/mol, XLogP of 5.43, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1S,3S)-3-(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 129233705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).