N-[(3R)-3-[1-[6-oxo-7-(6-phenoxy-3-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

C29H26N6O3S — CID 134600337

About N-[(3R)-3-[1-[6-oxo-7-(6-phenoxy-3-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-[(3R)-3-[1-[6-oxo-7-(6-phenoxy-3-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 134600337) has the molecular formula C29H26N6O3S and a molecular weight of 538.63 g/mol. Its IUPAC name is N-[(3R)-3-[1-[6-oxo-7-(6-phenoxy-3-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-[(3R)-3-[1-[6-oxo-7-(6-phenoxy-3-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: 134600337
• Molecular Formula: C29H26N6O3S
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.18
• IUPAC Name: N-[(3R)-3-[1-[6-oxo-7-(6-phenoxy-3-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)NC1CC[C@@H](NC(=C)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)nc2)C1
• InChI: InChI=1S/C29H26N6O3S/c1-3-23(36)33-19-10-9-18(15-19)32-17(2)27-26-25-22(13-14-30-28(25)39-27)35(29(37)34-26)20-11-12-24(31-16-20)38-21-7-5-4-6-8-21/h3-8,11-14,16,18-19,32H,1-2,9-10,15H2,(H,33,36)(H,34,37)/t18-,19?/m1/s1
• InChIKey: XCVATYJASHDJTC-MRTLOADZSA-N
• XLogP: 5.95
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	5.95
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 N-[(3R)-3-[1-[6-oxo-7-(6-phenoxy-3-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-[(3R)-3-[1-[6-oxo-7-(6-phenoxy-3-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 134600337) is N-[(3R)-3-[1-[6-oxo-7-(6-phenoxy-3-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-[(3R)-3-[1-[6-oxo-7-(6-phenoxy-3-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-[(3R)-3-[1-[6-oxo-7-(6-phenoxy-3-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)NC1CC[C@@H](NC(=C)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)nc2)C1.

What is the InChIKey of N-[(3R)-3-[1-[6-oxo-7-(6-phenoxy-3-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 XCVATYJASHDJTC-MRTLOADZSA-N. The full InChI is InChI=1S/C29H26N6O3S/c1-3-23(36)33-19-10-9-18(15-19)32-17(2)27-26-25-22(13-14-30-28(25)39-27)35(29(37)34-26)20-11-12-24(31-16-20)38-21-7-5-4-6-8-21/h3-8,11-14,16,18-19,32H,1-2,9-10,15H2,(H,33,36)(H,34,37)/t18-,19?/m1/s1.

What are the key properties of N-[(3R)-3-[1-[6-oxo-7-(6-phenoxy-3-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-[(3R)-3-[1-[6-oxo-7-(6-phenoxy-3-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 538.63 g/mol, XLogP of 5.95, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-3-[1-[6-oxo-7-(6-phenoxy-3-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 134600337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).