7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-oxo-N-[2-(prop-2-enoylamino)ethyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C25H26N6O4S — CID 129234176

About 7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-oxo-N-[2-(prop-2-enoylamino)ethyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-oxo-N-[2-(prop-2-enoylamino)ethyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129234176) has the molecular formula C25H26N6O4S and a molecular weight of 506.59 g/mol. Its IUPAC name is 7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-oxo-N-[2-(prop-2-enoylamino)ethyl]-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-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-oxo-N-[2-(prop-2-enoylamino)ethyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 129234176
• Molecular Formula: C25H26N6O4S
• Molecular Weight: 506.59 g/mol
• Exact Mass: 506.17
• IUPAC Name: 7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-oxo-N-[2-(prop-2-enoylamino)ethyl]-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)NCCNC(=O)c1sc2nccc3c2c1NC(=O)N3c1cnc(OC2CCCC2)cc1C
• InChI: InChI=1S/C25H26N6O4S/c1-3-18(32)26-10-11-27-23(33)22-21-20-16(8-9-28-24(20)36-22)31(25(34)30-21)17-13-29-19(12-14(17)2)35-15-6-4-5-7-15/h3,8-9,12-13,15H,1,4-7,10-11H2,2H3,(H,26,32)(H,27,33)(H,30,34)
• InChIKey: FNHFVNOUDYNYSX-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 125.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.59
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-oxo-N-[2-(prop-2-enoylamino)ethyl]-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-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-oxo-N-[2-(prop-2-enoylamino)ethyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129234176) is 7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-oxo-N-[2-(prop-2-enoylamino)ethyl]-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-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-oxo-N-[2-(prop-2-enoylamino)ethyl]-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-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-oxo-N-[2-(prop-2-enoylamino)ethyl]-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)NCCNC(=O)c1sc2nccc3c2c1NC(=O)N3c1cnc(OC2CCCC2)cc1C.

What is the InChIKey of 7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-oxo-N-[2-(prop-2-enoylamino)ethyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is FNHFVNOUDYNYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O4S/c1-3-18(32)26-10-11-27-23(33)22-21-20-16(8-9-28-24(20)36-22)31(25(34)30-21)17-13-29-19(12-14(17)2)35-15-6-4-5-7-15/h3,8-9,12-13,15H,1,4-7,10-11H2,2H3,(H,26,32)(H,27,33)(H,30,34).

What are the key properties of 7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-oxo-N-[2-(prop-2-enoylamino)ethyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-oxo-N-[2-(prop-2-enoylamino)ethyl]-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 506.59 g/mol, XLogP of 4.04, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-oxo-N-[2-(prop-2-enoylamino)ethyl]-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 129234176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).