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

C27H26N4O4S — CID 89485550

IUPAC(5R)-5-[5-[6-[(4-ethoxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid
SMILESCCOc1ccnc(Nc2cc(C)cc(-c3cnc([C@@]4(O)CCCc5cc(C(=O)O)ccc54)s3)n2)c1
InChIInChI=1S/C27H26N4O4S/c1-3-35-19-8-10-28-23(14-19)31-24-12-16(2)11-21(30-24)22-15-29-26(36-22)27(34)9-4-5-17-13-18(25(32)33)6-7-20(17)27/h6-8,10-15,34H,3-5,9H2,1-2H3,(H,32,33)(H,28,30,31)/t27-/m1/s1
InChIKeyPXCUNDGCYQWEEF-HHHXNRCGSA-N
MW502.60 g/mol
LogP5.32
Rot. Bonds7

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

(5R)-5-[5-[6-[(4-ethoxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid (PubChem CID 89485550) has the molecular formula C27H26N4O4S and a molecular weight of 502.60 g/mol. Its IUPAC name is (5R)-5-[5-[6-[(4-ethoxy-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 Name(5R)-5-[5-[6-[(4-ethoxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid
PubChem CID89485550
Molecular FormulaC27H26N4O4S
Molecular Weight502.60 g/mol
Exact Mass502.17
IUPAC Name(5R)-5-[5-[6-[(4-ethoxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid
SMILESCCOc1ccnc(Nc2cc(C)cc(-c3cnc([C@@]4(O)CCCc5cc(C(=O)O)ccc54)s3)n2)c1
InChIInChI=1S/C27H26N4O4S/c1-3-35-19-8-10-28-23(14-19)31-24-12-16(2)11-21(30-24)22-15-29-26(36-22)27(34)9-4-5-17-13-18(25(32)33)6-7-20(17)27/h6-8,10-15,34H,3-5,9H2,1-2H3,(H,32,33)(H,28,30,31)/t27-/m1/s1
InChIKeyPXCUNDGCYQWEEF-HHHXNRCGSA-N
XLogP5.32
TPSA117.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.60
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (5R)-5-[5-[6-[(4-ethoxy-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 (5R)-5-[5-[6-[(4-ethoxy-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 (5R)-5-[5-[6-[(4-ethoxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid (CID 89485550) is (5R)-5-[5-[6-[(4-ethoxy-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 (5R)-5-[5-[6-[(4-ethoxy-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 (5R)-5-[5-[6-[(4-ethoxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid is CCOc1ccnc(Nc2cc(C)cc(-c3cnc([C@@]4(O)CCCc5cc(C(=O)O)ccc54)s3)n2)c1.
What is the InChIKey of (5R)-5-[5-[6-[(4-ethoxy-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 PXCUNDGCYQWEEF-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H26N4O4S/c1-3-35-19-8-10-28-23(14-19)31-24-12-16(2)11-21(30-24)22-15-29-26(36-22)27(34)9-4-5-17-13-18(25(32)33)6-7-20(17)27/h6-8,10-15,34H,3-5,9H2,1-2H3,(H,32,33)(H,28,30,31)/t27-/m1/s1.
What are the key properties of (5R)-5-[5-[6-[(4-ethoxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
(5R)-5-[5-[6-[(4-ethoxy-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 502.60 g/mol, XLogP of 5.32, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[5-[6-[(4-ethoxy-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 89485550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).