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

C28H25N7O3S — CID 86680805

IUPACmethyl (5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(2H-triazol-4-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCC[C@]2(O)c1ncc(-c2cc(C)cc(Nc3cc(-c4cn[nH]n4)ccn3)n2)s1
InChIInChI=1S/C28H25N7O3S/c1-16-10-21(32-25(11-16)33-24-13-18(7-9-29-24)22-14-31-35-34-22)23-15-30-27(39-23)28(37)8-3-4-17-12-19(26(36)38-2)5-6-20(17)28/h5-7,9-15,37H,3-4,8H2,1-2H3,(H,29,32,33)(H,31,34,35)/t28-/m1/s1
InChIKeyKYOKZCMUFJYEJO-MUUNZHRXSA-N
MW539.62 g/mol
LogP4.80
Rot. Bonds6

About methyl (5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(2H-triazol-4-yl)-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-(2H-triazol-4-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate (PubChem CID 86680805) has the molecular formula C28H25N7O3S and a molecular weight of 539.62 g/mol. Its IUPAC name is methyl (5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(2H-triazol-4-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(2H-triazol-4-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate
PubChem CID86680805
Molecular FormulaC28H25N7O3S
Molecular Weight539.62 g/mol
Exact Mass539.17
IUPAC Namemethyl (5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(2H-triazol-4-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCC[C@]2(O)c1ncc(-c2cc(C)cc(Nc3cc(-c4cn[nH]n4)ccn3)n2)s1
InChIInChI=1S/C28H25N7O3S/c1-16-10-21(32-25(11-16)33-24-13-18(7-9-29-24)22-14-31-35-34-22)23-15-30-27(39-23)28(37)8-3-4-17-12-19(26(36)38-2)5-6-20(17)28/h5-7,9-15,37H,3-4,8H2,1-2H3,(H,29,32,33)(H,31,34,35)/t28-/m1/s1
InChIKeyKYOKZCMUFJYEJO-MUUNZHRXSA-N
XLogP4.80
TPSA138.80 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.62
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl (5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(2H-triazol-4-yl)-2-pyridinyl]amino]-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 (5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(2H-triazol-4-yl)-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-(2H-triazol-4-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate (CID 86680805) is methyl (5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(2H-triazol-4-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 (5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(2H-triazol-4-yl)-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-(2H-triazol-4-yl)-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(-c4cn[nH]n4)ccn3)n2)s1.
What is the InChIKey of methyl (5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(2H-triazol-4-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate?
The InChIKey is KYOKZCMUFJYEJO-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H25N7O3S/c1-16-10-21(32-25(11-16)33-24-13-18(7-9-29-24)22-14-31-35-34-22)23-15-30-27(39-23)28(37)8-3-4-17-12-19(26(36)38-2)5-6-20(17)28/h5-7,9-15,37H,3-4,8H2,1-2H3,(H,29,32,33)(H,31,34,35)/t28-/m1/s1.
What are the key properties of methyl (5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(2H-triazol-4-yl)-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-(2H-triazol-4-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate has a molecular weight of 539.62 g/mol, XLogP of 4.80, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(2H-triazol-4-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate is sourced from PubChem (CID 86680805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).