(2,4-dihydroxy-5-propan-2-ylphenyl)-(3-morpholin-4-yl-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)methanone

C28H29N5O4S — CID 171355496

About (2,4-dihydroxy-5-propan-2-ylphenyl)-(3-morpholin-4-yl-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)methanone

(2,4-dihydroxy-5-propan-2-ylphenyl)-(3-morpholin-4-yl-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)methanone (PubChem CID 171355496) has the molecular formula C28H29N5O4S and a molecular weight of 531.64 g/mol. Its IUPAC name is (2,4-dihydroxy-5-propan-2-ylphenyl)-(3-morpholin-4-yl-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)methanone.

Molecular Properties

• Compound Name: (2,4-dihydroxy-5-propan-2-ylphenyl)-(3-morpholin-4-yl-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)methanone
• PubChem CID: 171355496
• Molecular Formula: C28H29N5O4S
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.19
• IUPAC Name: (2,4-dihydroxy-5-propan-2-ylphenyl)-(3-morpholin-4-yl-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)methanone
• SMILES: CC(C)c1cc(C(=O)N2CCc3c(sc4nc(-c5cccnc5)nc(N5CCOCC5)c34)C2)c(O)cc1O
• InChI: InChI=1S/C28H29N5O4S/c1-16(2)19-12-20(22(35)13-21(19)34)28(36)33-7-5-18-23(15-33)38-27-24(18)26(32-8-10-37-11-9-32)30-25(31-27)17-4-3-6-29-14-17/h3-4,6,12-14,16,34-35H,5,7-11,15H2,1-2H3
• InChIKey: CABYCQVZBUNYEM-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 111.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2,4-dihydroxy-5-propan-2-ylphenyl)-(3-morpholin-4-yl-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)methanone?

The IUPAC name of (2,4-dihydroxy-5-propan-2-ylphenyl)-(3-morpholin-4-yl-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)methanone (CID 171355496) is (2,4-dihydroxy-5-propan-2-ylphenyl)-(3-morpholin-4-yl-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)methanone.

What is the SMILES notation for (2,4-dihydroxy-5-propan-2-ylphenyl)-(3-morpholin-4-yl-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)methanone?

The canonical SMILES for (2,4-dihydroxy-5-propan-2-ylphenyl)-(3-morpholin-4-yl-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)methanone is CC(C)c1cc(C(=O)N2CCc3c(sc4nc(-c5cccnc5)nc(N5CCOCC5)c34)C2)c(O)cc1O.

What is the InChIKey of (2,4-dihydroxy-5-propan-2-ylphenyl)-(3-morpholin-4-yl-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)methanone?

The InChIKey is CABYCQVZBUNYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4S/c1-16(2)19-12-20(22(35)13-21(19)34)28(36)33-7-5-18-23(15-33)38-27-24(18)26(32-8-10-37-11-9-32)30-25(31-27)17-4-3-6-29-14-17/h3-4,6,12-14,16,34-35H,5,7-11,15H2,1-2H3.

What are the key properties of (2,4-dihydroxy-5-propan-2-ylphenyl)-(3-morpholin-4-yl-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)methanone?

(2,4-dihydroxy-5-propan-2-ylphenyl)-(3-morpholin-4-yl-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)methanone has a molecular weight of 531.64 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4-dihydroxy-5-propan-2-ylphenyl)-(3-morpholin-4-yl-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)methanone is sourced from PubChem (CID 171355496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).