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

C29H28N4O3S — CID 70978451

IUPAC5-[5-[6-[(4-cyclobutyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid
SMILESCc1cc(Nc2cc(C3CCC3)ccn2)nc(-c2cnc(C3(O)CCCc4cc(C(=O)O)ccc43)s2)c1
InChIInChI=1S/C29H28N4O3S/c1-17-12-23(32-26(13-17)33-25-15-19(9-11-30-25)18-4-2-5-18)24-16-31-28(37-24)29(36)10-3-6-20-14-21(27(34)35)7-8-22(20)29/h7-9,11-16,18,36H,2-6,10H2,1H3,(H,34,35)(H,30,32,33)
InChIKeyNBFTVJLMSCIABA-UHFFFAOYSA-N
MW512.64 g/mol
LogP6.19
Rot. Bonds6

About 5-[5-[6-[(4-cyclobutyl-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-cyclobutyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid (PubChem CID 70978451) has the molecular formula C29H28N4O3S and a molecular weight of 512.64 g/mol. Its IUPAC name is 5-[5-[6-[(4-cyclobutyl-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-cyclobutyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid
PubChem CID70978451
Molecular FormulaC29H28N4O3S
Molecular Weight512.64 g/mol
Exact Mass512.19
IUPAC Name5-[5-[6-[(4-cyclobutyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid
SMILESCc1cc(Nc2cc(C3CCC3)ccn2)nc(-c2cnc(C3(O)CCCc4cc(C(=O)O)ccc43)s2)c1
InChIInChI=1S/C29H28N4O3S/c1-17-12-23(32-26(13-17)33-25-15-19(9-11-30-25)18-4-2-5-18)24-16-31-28(37-24)29(36)10-3-6-20-14-21(27(34)35)7-8-22(20)29/h7-9,11-16,18,36H,2-6,10H2,1H3,(H,34,35)(H,30,32,33)
InChIKeyNBFTVJLMSCIABA-UHFFFAOYSA-N
XLogP6.19
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.64
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[6-[(4-cyclobutyl-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-cyclobutyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid (CID 70978451) is 5-[5-[6-[(4-cyclobutyl-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-cyclobutyl-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-cyclobutyl-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(C3CCC3)ccn2)nc(-c2cnc(C3(O)CCCc4cc(C(=O)O)ccc43)s2)c1.
What is the InChIKey of 5-[5-[6-[(4-cyclobutyl-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 NBFTVJLMSCIABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3S/c1-17-12-23(32-26(13-17)33-25-15-19(9-11-30-25)18-4-2-5-18)24-16-31-28(37-24)29(36)10-3-6-20-14-21(27(34)35)7-8-22(20)29/h7-9,11-16,18,36H,2-6,10H2,1H3,(H,34,35)(H,30,32,33).
What are the key properties of 5-[5-[6-[(4-cyclobutyl-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-cyclobutyl-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 512.64 g/mol, XLogP of 6.19, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[6-[(4-cyclobutyl-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 70978451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).