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

C31H32N4O4S — CID 70977869

IUPAC5-[5-[6-[(4-cyclohexyloxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid
SMILESCc1cc(Nc2cc(OC3CCCCC3)ccn2)nc(-c2cnc(C3(O)CCCc4cc(C(=O)O)ccc43)s2)c1
InChIInChI=1S/C31H32N4O4S/c1-19-14-25(34-28(15-19)35-27-17-23(11-13-32-27)39-22-7-3-2-4-8-22)26-18-33-30(40-26)31(38)12-5-6-20-16-21(29(36)37)9-10-24(20)31/h9-11,13-18,22,38H,2-8,12H2,1H3,(H,36,37)(H,32,34,35)
InChIKeyCADRNPXCAIYOFZ-UHFFFAOYSA-N
MW556.69 g/mol
LogP6.63
Rot. Bonds7

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

5-[5-[6-[(4-cyclohexyloxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid (PubChem CID 70977869) has the molecular formula C31H32N4O4S and a molecular weight of 556.69 g/mol. Its IUPAC name is 5-[5-[6-[(4-cyclohexyloxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-[6-[(4-cyclohexyloxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid
PubChem CID70977869
Molecular FormulaC31H32N4O4S
Molecular Weight556.69 g/mol
Exact Mass556.21
IUPAC Name5-[5-[6-[(4-cyclohexyloxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid
SMILESCc1cc(Nc2cc(OC3CCCCC3)ccn2)nc(-c2cnc(C3(O)CCCc4cc(C(=O)O)ccc43)s2)c1
InChIInChI=1S/C31H32N4O4S/c1-19-14-25(34-28(15-19)35-27-17-23(11-13-32-27)39-22-7-3-2-4-8-22)26-18-33-30(40-26)31(38)12-5-6-20-16-21(29(36)37)9-10-24(20)31/h9-11,13-18,22,38H,2-8,12H2,1H3,(H,36,37)(H,32,34,35)
InChIKeyCADRNPXCAIYOFZ-UHFFFAOYSA-N
XLogP6.63
TPSA117.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.69
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[6-[(4-cyclohexyloxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
The IUPAC name of 5-[5-[6-[(4-cyclohexyloxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid (CID 70977869) is 5-[5-[6-[(4-cyclohexyloxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid.
What is the SMILES notation for 5-[5-[6-[(4-cyclohexyloxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
The canonical SMILES for 5-[5-[6-[(4-cyclohexyloxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid is Cc1cc(Nc2cc(OC3CCCCC3)ccn2)nc(-c2cnc(C3(O)CCCc4cc(C(=O)O)ccc43)s2)c1.
What is the InChIKey of 5-[5-[6-[(4-cyclohexyloxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
The InChIKey is CADRNPXCAIYOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O4S/c1-19-14-25(34-28(15-19)35-27-17-23(11-13-32-27)39-22-7-3-2-4-8-22)26-18-33-30(40-26)31(38)12-5-6-20-16-21(29(36)37)9-10-24(20)31/h9-11,13-18,22,38H,2-8,12H2,1H3,(H,36,37)(H,32,34,35).
What are the key properties of 5-[5-[6-[(4-cyclohexyloxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
5-[5-[6-[(4-cyclohexyloxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid has a molecular weight of 556.69 g/mol, XLogP of 6.63, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[6-[(4-cyclohexyloxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 70977869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).