N-[4-[[hydroxy-[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]methyl]amino]cyclohexyl]prop-2-enamide

C30H29N5O4S — CID 146639128

About N-[4-[[hydroxy-[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]methyl]amino]cyclohexyl]prop-2-enamide

N-[4-[[hydroxy-[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]methyl]amino]cyclohexyl]prop-2-enamide (PubChem CID 146639128) has the molecular formula C30H29N5O4S and a molecular weight of 555.66 g/mol. Its IUPAC name is N-[4-[[hydroxy-[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]methyl]amino]cyclohexyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[[hydroxy-[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]methyl]amino]cyclohexyl]prop-2-enamide
• PubChem CID: 146639128
• Molecular Formula: C30H29N5O4S
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.19
• IUPAC Name: N-[4-[[hydroxy-[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]methyl]amino]cyclohexyl]prop-2-enamide
• SMILES: C=CC(=O)NC1CCC(NC(O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2)CC1
• InChI: InChI=1S/C30H29N5O4S/c1-2-24(36)32-18-8-10-19(11-9-18)33-28(37)27-26-25-23(16-17-31-29(25)40-27)35(30(38)34-26)20-12-14-22(15-13-20)39-21-6-4-3-5-7-21/h2-7,12-19,28,33,37H,1,8-11H2,(H,32,36)(H,34,38)
• InChIKey: OHMIGYUVOINGMS-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 115.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[hydroxy-[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]methyl]amino]cyclohexyl]prop-2-enamide?

The IUPAC name of N-[4-[[hydroxy-[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]methyl]amino]cyclohexyl]prop-2-enamide (CID 146639128) is N-[4-[[hydroxy-[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]methyl]amino]cyclohexyl]prop-2-enamide.

What is the SMILES notation for N-[4-[[hydroxy-[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]methyl]amino]cyclohexyl]prop-2-enamide?

The canonical SMILES for N-[4-[[hydroxy-[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]methyl]amino]cyclohexyl]prop-2-enamide is C=CC(=O)NC1CCC(NC(O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2)CC1.

What is the InChIKey of N-[4-[[hydroxy-[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]methyl]amino]cyclohexyl]prop-2-enamide?

The InChIKey is OHMIGYUVOINGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O4S/c1-2-24(36)32-18-8-10-19(11-9-18)33-28(37)27-26-25-23(16-17-31-29(25)40-27)35(30(38)34-26)20-12-14-22(15-13-20)39-21-6-4-3-5-7-21/h2-7,12-19,28,33,37H,1,8-11H2,(H,32,36)(H,34,38).

What are the key properties of N-[4-[[hydroxy-[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]methyl]amino]cyclohexyl]prop-2-enamide?

N-[4-[[hydroxy-[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]methyl]amino]cyclohexyl]prop-2-enamide has a molecular weight of 555.66 g/mol, XLogP of 5.97, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[hydroxy-[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]methyl]amino]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 146639128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).