N-[(1R,2S)-2-(1-hydroxyprop-2-enylamino)cyclopentyl]-6-oxo-7-(4-pyridin-3-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C28H26N6O4S — CID 155174209

About N-[(1R,2S)-2-(1-hydroxyprop-2-enylamino)cyclopentyl]-6-oxo-7-(4-pyridin-3-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

N-[(1R,2S)-2-(1-hydroxyprop-2-enylamino)cyclopentyl]-6-oxo-7-(4-pyridin-3-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 155174209) has the molecular formula C28H26N6O4S and a molecular weight of 542.62 g/mol. Its IUPAC name is N-[(1R,2S)-2-(1-hydroxyprop-2-enylamino)cyclopentyl]-6-oxo-7-(4-pyridin-3-yloxyphenyl)-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: N-[(1R,2S)-2-(1-hydroxyprop-2-enylamino)cyclopentyl]-6-oxo-7-(4-pyridin-3-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 155174209
• Molecular Formula: C28H26N6O4S
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.17
• IUPAC Name: N-[(1R,2S)-2-(1-hydroxyprop-2-enylamino)cyclopentyl]-6-oxo-7-(4-pyridin-3-yloxyphenyl)-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(Oc2cccnc2)cc1
• InChI: InChI=1S/C28H26N6O4S/c1-2-22(35)31-19-6-3-7-20(19)32-26(36)25-24-23-21(12-14-30-27(23)39-25)34(28(37)33-24)16-8-10-17(11-9-16)38-18-5-4-13-29-15-18/h2,4-5,8-15,19-20,22,31,35H,1,3,6-7H2,(H,32,36)(H,33,37)/t19-,20+,22?/m0/s1
• InChIKey: GBXAZCLWNUAQTN-RJKSWSIASA-N
• XLogP: 4.91
• TPSA: 128.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-(1-hydroxyprop-2-enylamino)cyclopentyl]-6-oxo-7-(4-pyridin-3-yloxyphenyl)-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 N-[(1R,2S)-2-(1-hydroxyprop-2-enylamino)cyclopentyl]-6-oxo-7-(4-pyridin-3-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 155174209) is N-[(1R,2S)-2-(1-hydroxyprop-2-enylamino)cyclopentyl]-6-oxo-7-(4-pyridin-3-yloxyphenyl)-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 N-[(1R,2S)-2-(1-hydroxyprop-2-enylamino)cyclopentyl]-6-oxo-7-(4-pyridin-3-yloxyphenyl)-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 N-[(1R,2S)-2-(1-hydroxyprop-2-enylamino)cyclopentyl]-6-oxo-7-(4-pyridin-3-yloxyphenyl)-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(Oc2cccnc2)cc1.

What is the InChIKey of N-[(1R,2S)-2-(1-hydroxyprop-2-enylamino)cyclopentyl]-6-oxo-7-(4-pyridin-3-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is GBXAZCLWNUAQTN-RJKSWSIASA-N. The full InChI is InChI=1S/C28H26N6O4S/c1-2-22(35)31-19-6-3-7-20(19)32-26(36)25-24-23-21(12-14-30-27(23)39-25)34(28(37)33-24)16-8-10-17(11-9-16)38-18-5-4-13-29-15-18/h2,4-5,8-15,19-20,22,31,35H,1,3,6-7H2,(H,32,36)(H,33,37)/t19-,20+,22?/m0/s1.

What are the key properties of N-[(1R,2S)-2-(1-hydroxyprop-2-enylamino)cyclopentyl]-6-oxo-7-(4-pyridin-3-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

N-[(1R,2S)-2-(1-hydroxyprop-2-enylamino)cyclopentyl]-6-oxo-7-(4-pyridin-3-yloxyphenyl)-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 542.62 g/mol, XLogP of 4.91, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-2-(1-hydroxyprop-2-enylamino)cyclopentyl]-6-oxo-7-(4-pyridin-3-yloxyphenyl)-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 155174209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).