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

C29H26N6O4S — CID 129233966

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

7-(2-methyl-4-pyridin-3-yloxyphenyl)-6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129233966) has the molecular formula C29H26N6O4S and a molecular weight of 554.63 g/mol. Its IUPAC name is 7-(2-methyl-4-pyridin-3-yloxyphenyl)-6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-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-(2-methyl-4-pyridin-3-yloxyphenyl)-6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 129233966
• Molecular Formula: C29H26N6O4S
• Molecular Weight: 554.63 g/mol
• Exact Mass: 554.17
• IUPAC Name: 7-(2-methyl-4-pyridin-3-yloxyphenyl)-6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-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)NC1CCCC1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2cccnc2)cc1C
• InChI: InChI=1S/C29H26N6O4S/c1-3-23(36)32-19-7-4-8-20(19)33-27(37)26-25-24-22(11-13-31-28(24)40-26)35(29(38)34-25)21-10-9-17(14-16(21)2)39-18-6-5-12-30-15-18/h3,5-6,9-15,19-20H,1,4,7-8H2,2H3,(H,32,36)(H,33,37)(H,34,38)
• InChIKey: NTIAXSFVCRNXRL-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 125.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	5.43
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 7-(2-methyl-4-pyridin-3-yloxyphenyl)-6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-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-(2-methyl-4-pyridin-3-yloxyphenyl)-6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129233966) is 7-(2-methyl-4-pyridin-3-yloxyphenyl)-6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-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-(2-methyl-4-pyridin-3-yloxyphenyl)-6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-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-(2-methyl-4-pyridin-3-yloxyphenyl)-6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-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)NC1CCCC1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2cccnc2)cc1C.

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

The InChIKey is NTIAXSFVCRNXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O4S/c1-3-23(36)32-19-7-4-8-20(19)33-27(37)26-25-24-22(11-13-31-28(24)40-26)35(29(38)34-25)21-10-9-17(14-16(21)2)39-18-6-5-12-30-15-18/h3,5-6,9-15,19-20H,1,4,7-8H2,2H3,(H,32,36)(H,33,37)(H,34,38).

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

7-(2-methyl-4-pyridin-3-yloxyphenyl)-6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-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 554.63 g/mol, XLogP of 5.43, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-methyl-4-pyridin-3-yloxyphenyl)-6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-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 129233966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).