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

C33H34N4O3S — CID 90134976

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

methyl 5-hydroxy-5-[5-[4-methyl-6-[[4-(3-methylcyclohexen-1-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate (PubChem CID 90134976) has the molecular formula C33H34N4O3S and a molecular weight of 566.73 g/mol. Its IUPAC name is methyl 5-hydroxy-5-[5-[4-methyl-6-[[4-(3-methylcyclohexen-1-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-hydroxy-5-[5-[4-methyl-6-[[4-(3-methylcyclohexen-1-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate
• PubChem CID: 90134976
• Molecular Formula: C33H34N4O3S
• Molecular Weight: 566.73 g/mol
• Exact Mass: 566.24
• IUPAC Name: methyl 5-hydroxy-5-[5-[4-methyl-6-[[4-(3-methylcyclohexen-1-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)CCCC2(O)c1ncc(-c2cc(C)cc(Nc3cc(C4=CC(C)CCC4)ccn3)n2)s1
• InChI: InChI=1S/C33H34N4O3S/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/h9-11,13-20,39H,4-8,12H2,1-3H3,(H,34,36,37)
• InChIKey: ICEQERCBXAJTRQ-UHFFFAOYSA-N
• XLogP: 7.21
• 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	566.73
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 5-hydroxy-5-[5-[4-methyl-6-[[4-(3-methylcyclohexen-1-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate (CID 90134976) is methyl 5-hydroxy-5-[5-[4-methyl-6-[[4-(3-methylcyclohexen-1-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate.

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

The canonical SMILES for methyl 5-hydroxy-5-[5-[4-methyl-6-[[4-(3-methylcyclohexen-1-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate is COC(=O)c1ccc2c(c1)CCCC2(O)c1ncc(-c2cc(C)cc(Nc3cc(C4=CC(C)CCC4)ccn3)n2)s1.

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

The InChIKey is ICEQERCBXAJTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O3S/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/h9-11,13-20,39H,4-8,12H2,1-3H3,(H,34,36,37).

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

methyl 5-hydroxy-5-[5-[4-methyl-6-[[4-(3-methylcyclohexen-1-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate has a molecular weight of 566.73 g/mol, XLogP of 7.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-hydroxy-5-[5-[4-methyl-6-[[4-(3-methylcyclohexen-1-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate is sourced from PubChem (CID 90134976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).