5-hydroxy-5-[5-[4-methyl-6-[[4-(oxolan-3-yloxy)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid

C29H28N4O5S — CID 70978681

About 5-hydroxy-5-[5-[4-methyl-6-[[4-(oxolan-3-yloxy)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid

5-hydroxy-5-[5-[4-methyl-6-[[4-(oxolan-3-yloxy)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid (PubChem CID 70978681) has the molecular formula C29H28N4O5S and a molecular weight of 544.63 g/mol. Its IUPAC name is 5-hydroxy-5-[5-[4-methyl-6-[[4-(oxolan-3-yloxy)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-hydroxy-5-[5-[4-methyl-6-[[4-(oxolan-3-yloxy)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
• PubChem CID: 70978681
• Molecular Formula: C29H28N4O5S
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.18
• IUPAC Name: 5-hydroxy-5-[5-[4-methyl-6-[[4-(oxolan-3-yloxy)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
• SMILES: Cc1cc(Nc2cc(OC3CCOC3)ccn2)nc(-c2cnc(C3(O)CCCc4cc(C(=O)O)ccc43)s2)c1
• InChI: InChI=1S/C29H28N4O5S/c1-17-11-23(32-26(12-17)33-25-14-20(6-9-30-25)38-21-7-10-37-16-21)24-15-31-28(39-24)29(36)8-2-3-18-13-19(27(34)35)4-5-22(18)29/h4-6,9,11-15,21,36H,2-3,7-8,10,16H2,1H3,(H,34,35)(H,30,32,33)
• InChIKey: CGPASJOJARANMP-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 126.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-[5-[4-methyl-6-[[4-(oxolan-3-yloxy)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?

The IUPAC name of 5-hydroxy-5-[5-[4-methyl-6-[[4-(oxolan-3-yloxy)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid (CID 70978681) is 5-hydroxy-5-[5-[4-methyl-6-[[4-(oxolan-3-yloxy)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid.

What is the SMILES notation for 5-hydroxy-5-[5-[4-methyl-6-[[4-(oxolan-3-yloxy)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?

The canonical SMILES for 5-hydroxy-5-[5-[4-methyl-6-[[4-(oxolan-3-yloxy)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid is Cc1cc(Nc2cc(OC3CCOC3)ccn2)nc(-c2cnc(C3(O)CCCc4cc(C(=O)O)ccc43)s2)c1.

What is the InChIKey of 5-hydroxy-5-[5-[4-methyl-6-[[4-(oxolan-3-yloxy)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?

The InChIKey is CGPASJOJARANMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O5S/c1-17-11-23(32-26(12-17)33-25-14-20(6-9-30-25)38-21-7-10-37-16-21)24-15-31-28(39-24)29(36)8-2-3-18-13-19(27(34)35)4-5-22(18)29/h4-6,9,11-15,21,36H,2-3,7-8,10,16H2,1H3,(H,34,35)(H,30,32,33).

What are the key properties of 5-hydroxy-5-[5-[4-methyl-6-[[4-(oxolan-3-yloxy)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?

5-hydroxy-5-[5-[4-methyl-6-[[4-(oxolan-3-yloxy)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid has a molecular weight of 544.63 g/mol, XLogP of 5.09, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-5-[5-[4-methyl-6-[[4-(oxolan-3-yloxy)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 70978681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).