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

C29H30N4O4S — CID 70977960

IUPAC5-hydroxy-5-[5-[4-methyl-6-[[4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
SMILESCc1cc(Nc2cc(OC(C)(C)C)ccn2)nc(-c2cnc(C3(O)CCCc4cc(C(=O)O)ccc43)s2)c1
InChIInChI=1S/C29H30N4O4S/c1-17-12-22(32-25(13-17)33-24-15-20(9-11-30-24)37-28(2,3)4)23-16-31-27(38-23)29(36)10-5-6-18-14-19(26(34)35)7-8-21(18)29/h7-9,11-16,36H,5-6,10H2,1-4H3,(H,34,35)(H,30,32,33)
InChIKeyFQIHMDJKBUZCET-UHFFFAOYSA-N
MW530.65 g/mol
LogP6.10
Rot. Bonds6

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

5-hydroxy-5-[5-[4-methyl-6-[[4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid (PubChem CID 70977960) has the molecular formula C29H30N4O4S and a molecular weight of 530.65 g/mol. Its IUPAC name is 5-hydroxy-5-[5-[4-methyl-6-[[4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-5-[5-[4-methyl-6-[[4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
PubChem CID70977960
Molecular FormulaC29H30N4O4S
Molecular Weight530.65 g/mol
Exact Mass530.20
IUPAC Name5-hydroxy-5-[5-[4-methyl-6-[[4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
SMILESCc1cc(Nc2cc(OC(C)(C)C)ccn2)nc(-c2cnc(C3(O)CCCc4cc(C(=O)O)ccc43)s2)c1
InChIInChI=1S/C29H30N4O4S/c1-17-12-22(32-25(13-17)33-24-15-20(9-11-30-24)37-28(2,3)4)23-16-31-27(38-23)29(36)10-5-6-18-14-19(26(34)35)7-8-21(18)29/h7-9,11-16,36H,5-6,10H2,1-4H3,(H,34,35)(H,30,32,33)
InChIKeyFQIHMDJKBUZCET-UHFFFAOYSA-N
XLogP6.10
TPSA117.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-[5-[4-methyl-6-[[4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
The IUPAC name of 5-hydroxy-5-[5-[4-methyl-6-[[4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid (CID 70977960) is 5-hydroxy-5-[5-[4-methyl-6-[[4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid.
What is the SMILES notation for 5-hydroxy-5-[5-[4-methyl-6-[[4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
The canonical SMILES for 5-hydroxy-5-[5-[4-methyl-6-[[4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid is Cc1cc(Nc2cc(OC(C)(C)C)ccn2)nc(-c2cnc(C3(O)CCCc4cc(C(=O)O)ccc43)s2)c1.
What is the InChIKey of 5-hydroxy-5-[5-[4-methyl-6-[[4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
The InChIKey is FQIHMDJKBUZCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4S/c1-17-12-22(32-25(13-17)33-24-15-20(9-11-30-24)37-28(2,3)4)23-16-31-27(38-23)29(36)10-5-6-18-14-19(26(34)35)7-8-21(18)29/h7-9,11-16,36H,5-6,10H2,1-4H3,(H,34,35)(H,30,32,33).
What are the key properties of 5-hydroxy-5-[5-[4-methyl-6-[[4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
5-hydroxy-5-[5-[4-methyl-6-[[4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid has a molecular weight of 530.65 g/mol, XLogP of 6.10, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5-[5-[4-methyl-6-[[4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 70977960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).