N-[(1S,3R)-3-[1-[6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]ethenylamino]cyclopentyl]prop-2-enamide

C29H26N6O2S — CID 134600331

About N-[(1S,3R)-3-[1-[6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]ethenylamino]cyclopentyl]prop-2-enamide

N-[(1S,3R)-3-[1-[6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]ethenylamino]cyclopentyl]prop-2-enamide (PubChem CID 134600331) has the molecular formula C29H26N6O2S and a molecular weight of 522.63 g/mol. Its IUPAC name is N-[(1S,3R)-3-[1-[6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]ethenylamino]cyclopentyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(1S,3R)-3-[1-[6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]ethenylamino]cyclopentyl]prop-2-enamide
• PubChem CID: 134600331
• Molecular Formula: C29H26N6O2S
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.18
• IUPAC Name: N-[(1S,3R)-3-[1-[6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]ethenylamino]cyclopentyl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1CC[C@@H](NC(=C)c2sc3nccc4c3c2NC(=O)N4c2ccnc(-c3ccccc3)c2)C1
• InChI: InChI=1S/C29H26N6O2S/c1-3-24(36)33-20-10-9-19(15-20)32-17(2)27-26-25-23(12-14-31-28(25)38-27)35(29(37)34-26)21-11-13-30-22(16-21)18-7-5-4-6-8-18/h3-8,11-14,16,19-20,32H,1-2,9-10,15H2,(H,33,36)(H,34,37)/t19-,20+/m1/s1
• InChIKey: OBVGWFYRZNHRFJ-UXHICEINSA-N
• XLogP: 5.83
• TPSA: 99.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-[1-[6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]ethenylamino]cyclopentyl]prop-2-enamide?

The IUPAC name of N-[(1S,3R)-3-[1-[6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]ethenylamino]cyclopentyl]prop-2-enamide (CID 134600331) is N-[(1S,3R)-3-[1-[6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]ethenylamino]cyclopentyl]prop-2-enamide.

What is the SMILES notation for N-[(1S,3R)-3-[1-[6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]ethenylamino]cyclopentyl]prop-2-enamide?

The canonical SMILES for N-[(1S,3R)-3-[1-[6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]ethenylamino]cyclopentyl]prop-2-enamide is C=CC(=O)N[C@H]1CC[C@@H](NC(=C)c2sc3nccc4c3c2NC(=O)N4c2ccnc(-c3ccccc3)c2)C1.

What is the InChIKey of N-[(1S,3R)-3-[1-[6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]ethenylamino]cyclopentyl]prop-2-enamide?

The InChIKey is OBVGWFYRZNHRFJ-UXHICEINSA-N. The full InChI is InChI=1S/C29H26N6O2S/c1-3-24(36)33-20-10-9-19(15-20)32-17(2)27-26-25-23(12-14-31-28(25)38-27)35(29(37)34-26)21-11-13-30-22(16-21)18-7-5-4-6-8-18/h3-8,11-14,16,19-20,32H,1-2,9-10,15H2,(H,33,36)(H,34,37)/t19-,20+/m1/s1.

What are the key properties of N-[(1S,3R)-3-[1-[6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]ethenylamino]cyclopentyl]prop-2-enamide?

N-[(1S,3R)-3-[1-[6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]ethenylamino]cyclopentyl]prop-2-enamide has a molecular weight of 522.63 g/mol, XLogP of 5.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,3R)-3-[1-[6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]ethenylamino]cyclopentyl]prop-2-enamide is sourced from PubChem (CID 134600331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).