4-(dimethylamino)-1-[3-[[(1S)-1-phenyl-2-(pyridin-2-ylmethoxy)ethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one

C29H32N6O2S — CID 90893789

About 4-(dimethylamino)-1-[3-[[(1S)-1-phenyl-2-(pyridin-2-ylmethoxy)ethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one

4-(dimethylamino)-1-[3-[[(1S)-1-phenyl-2-(pyridin-2-ylmethoxy)ethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one (PubChem CID 90893789) has the molecular formula C29H32N6O2S and a molecular weight of 528.68 g/mol. Its IUPAC name is 4-(dimethylamino)-1-[3-[[(1S)-1-phenyl-2-(pyridin-2-ylmethoxy)ethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: 4-(dimethylamino)-1-[3-[[(1S)-1-phenyl-2-(pyridin-2-ylmethoxy)ethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
• PubChem CID: 90893789
• Molecular Formula: C29H32N6O2S
• Molecular Weight: 528.68 g/mol
• Exact Mass: 528.23
• IUPAC Name: 4-(dimethylamino)-1-[3-[[(1S)-1-phenyl-2-(pyridin-2-ylmethoxy)ethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
• SMILES: CN(C)CC=CC(=O)N1CCc2c(sc3ncnc(N[C@H](COCc4ccccn4)c4ccccc4)c23)C1
• InChI: InChI=1S/C29H32N6O2S/c1-34(2)15-8-12-26(36)35-16-13-23-25(17-35)38-29-27(23)28(31-20-32-29)33-24(21-9-4-3-5-10-21)19-37-18-22-11-6-7-14-30-22/h3-12,14,20,24H,13,15-19H2,1-2H3,(H,31,32,33)/t24-/m1/s1
• InChIKey: JBPBPERILBAJRU-XMMPIXPASA-N
• XLogP: 4.46
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.68
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
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 4-(dimethylamino)-1-[3-[[(1S)-1-phenyl-2-(pyridin-2-ylmethoxy)ethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?

The IUPAC name of 4-(dimethylamino)-1-[3-[[(1S)-1-phenyl-2-(pyridin-2-ylmethoxy)ethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one (CID 90893789) is 4-(dimethylamino)-1-[3-[[(1S)-1-phenyl-2-(pyridin-2-ylmethoxy)ethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one.

What is the SMILES notation for 4-(dimethylamino)-1-[3-[[(1S)-1-phenyl-2-(pyridin-2-ylmethoxy)ethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?

The canonical SMILES for 4-(dimethylamino)-1-[3-[[(1S)-1-phenyl-2-(pyridin-2-ylmethoxy)ethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one is CN(C)CC=CC(=O)N1CCc2c(sc3ncnc(N[C@H](COCc4ccccn4)c4ccccc4)c23)C1.

What is the InChIKey of 4-(dimethylamino)-1-[3-[[(1S)-1-phenyl-2-(pyridin-2-ylmethoxy)ethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?

The InChIKey is JBPBPERILBAJRU-XMMPIXPASA-N. The full InChI is InChI=1S/C29H32N6O2S/c1-34(2)15-8-12-26(36)35-16-13-23-25(17-35)38-29-27(23)28(31-20-32-29)33-24(21-9-4-3-5-10-21)19-37-18-22-11-6-7-14-30-22/h3-12,14,20,24H,13,15-19H2,1-2H3,(H,31,32,33)/t24-/m1/s1.

What are the key properties of 4-(dimethylamino)-1-[3-[[(1S)-1-phenyl-2-(pyridin-2-ylmethoxy)ethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?

4-(dimethylamino)-1-[3-[[(1S)-1-phenyl-2-(pyridin-2-ylmethoxy)ethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one has a molecular weight of 528.68 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-1-[3-[[(1S)-1-phenyl-2-(pyridin-2-ylmethoxy)ethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one is sourced from PubChem (CID 90893789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).