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

C36H33N7O4S — CID 89485750

IUPACmethyl 5-hydroxy-5-[5-[6-[[4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCCC2(O)c1ncc(-c2cc(C)cc(Nc3cc(-c4cn(Cc5ccc(OC)cc5)nn4)ccn3)n2)s1
InChIInChI=1S/C36H33N7O4S/c1-22-15-29(31-19-38-35(48-31)36(45)13-4-5-24-17-26(34(44)47-3)8-11-28(24)36)39-33(16-22)40-32-18-25(12-14-37-32)30-21-43(42-41-30)20-23-6-9-27(46-2)10-7-23/h6-12,14-19,21,45H,4-5,13,20H2,1-3H3,(H,37,39,40)
InChIKeyVNOVXPZDRJSQGN-UHFFFAOYSA-N
MW659.77 g/mol
LogP6.33
Rot. Bonds9

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

methyl 5-hydroxy-5-[5-[6-[[4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate (PubChem CID 89485750) has the molecular formula C36H33N7O4S and a molecular weight of 659.77 g/mol. Its IUPAC name is methyl 5-hydroxy-5-[5-[6-[[4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-hydroxy-5-[5-[6-[[4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate
PubChem CID89485750
Molecular FormulaC36H33N7O4S
Molecular Weight659.77 g/mol
Exact Mass659.23
IUPAC Namemethyl 5-hydroxy-5-[5-[6-[[4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCCC2(O)c1ncc(-c2cc(C)cc(Nc3cc(-c4cn(Cc5ccc(OC)cc5)nn4)ccn3)n2)s1
InChIInChI=1S/C36H33N7O4S/c1-22-15-29(31-19-38-35(48-31)36(45)13-4-5-24-17-26(34(44)47-3)8-11-28(24)36)39-33(16-22)40-32-18-25(12-14-37-32)30-21-43(42-41-30)20-23-6-9-27(46-2)10-7-23/h6-12,14-19,21,45H,4-5,13,20H2,1-3H3,(H,37,39,40)
InChIKeyVNOVXPZDRJSQGN-UHFFFAOYSA-N
XLogP6.33
TPSA137.17 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500659.77
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-5-[5-[6-[[4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate?
The IUPAC name of methyl 5-hydroxy-5-[5-[6-[[4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate (CID 89485750) is methyl 5-hydroxy-5-[5-[6-[[4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-pyridinyl]amino]-4-methyl-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-[6-[[4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate?
The canonical SMILES for methyl 5-hydroxy-5-[5-[6-[[4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-pyridinyl]amino]-4-methyl-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(-c4cn(Cc5ccc(OC)cc5)nn4)ccn3)n2)s1.
What is the InChIKey of methyl 5-hydroxy-5-[5-[6-[[4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate?
The InChIKey is VNOVXPZDRJSQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N7O4S/c1-22-15-29(31-19-38-35(48-31)36(45)13-4-5-24-17-26(34(44)47-3)8-11-28(24)36)39-33(16-22)40-32-18-25(12-14-37-32)30-21-43(42-41-30)20-23-6-9-27(46-2)10-7-23/h6-12,14-19,21,45H,4-5,13,20H2,1-3H3,(H,37,39,40).
What are the key properties of methyl 5-hydroxy-5-[5-[6-[[4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate?
methyl 5-hydroxy-5-[5-[6-[[4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate has a molecular weight of 659.77 g/mol, XLogP of 6.33, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-5-[5-[6-[[4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate is sourced from PubChem (CID 89485750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).