methyl (5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(3-methylcyclohexyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate

C33H36N4O3S — CID 90135137

About methyl (5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(3-methylcyclohexyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate

methyl (5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(3-methylcyclohexyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate (PubChem CID 90135137) has the molecular formula C33H36N4O3S and a molecular weight of 568.74 g/mol. Its IUPAC name is methyl (5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(3-methylcyclohexyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: methyl (5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(3-methylcyclohexyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate
• PubChem CID: 90135137
• Molecular Formula: C33H36N4O3S
• Molecular Weight: 568.74 g/mol
• Exact Mass: 568.25
• IUPAC Name: methyl (5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(3-methylcyclohexyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)CCC[C@]2(O)c1ncc(-c2cc(C)cc(Nc3cc(C4CCCC(C)C4)ccn3)n2)s1
• InChI: InChI=1S/C33H36N4O3S/c1-20-6-4-7-22(14-20)23-11-13-34-29(18-23)37-30-16-21(2)15-27(36-30)28-19-35-32(41-28)33(39)12-5-8-24-17-25(31(38)40-3)9-10-26(24)33/h9-11,13,15-20,22,39H,4-8,12,14H2,1-3H3,(H,34,36,37)/t20?,22?,33-/m1/s1
• InChIKey: JVWFSDWIXOOMMA-MJQZRFMNSA-N
• XLogP: 7.30
• TPSA: 97.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.74
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(3-methylcyclohexyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate (CID 90135137) is methyl (5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(3-methylcyclohexyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate.

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

The canonical SMILES for methyl (5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(3-methylcyclohexyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate is COC(=O)c1ccc2c(c1)CCC[C@]2(O)c1ncc(-c2cc(C)cc(Nc3cc(C4CCCC(C)C4)ccn3)n2)s1.

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

The InChIKey is JVWFSDWIXOOMMA-MJQZRFMNSA-N. The full InChI is InChI=1S/C33H36N4O3S/c1-20-6-4-7-22(14-20)23-11-13-34-29(18-23)37-30-16-21(2)15-27(36-30)28-19-35-32(41-28)33(39)12-5-8-24-17-25(31(38)40-3)9-10-26(24)33/h9-11,13,15-20,22,39H,4-8,12,14H2,1-3H3,(H,34,36,37)/t20?,22?,33-/m1/s1.

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

methyl (5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(3-methylcyclohexyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate has a molecular weight of 568.74 g/mol, XLogP of 7.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(3-methylcyclohexyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate is sourced from PubChem (CID 90135137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).