4-[1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid

C29H36N4O3 — CID 119098899

IUPAC4-[1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2cc(C(C)(C)C)ccn2)nc(-c2ccc(C(C)(O)C3CCC(C(=O)O)CC3)nc2)c1
InChIInChI=1S/C29H36N4O3/c1-18-14-23(32-26(15-18)33-25-16-22(12-13-30-25)28(2,3)4)20-8-11-24(31-17-20)29(5,36)21-9-6-19(7-10-21)27(34)35/h8,11-17,19,21,36H,6-7,9-10H2,1-5H3,(H,34,35)(H,30,32,33)
InChIKeyRIIFTSDEMDVHQL-UHFFFAOYSA-N
MW488.63 g/mol
LogP5.99
Rot. Bonds6

About 4-[1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid

4-[1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid (PubChem CID 119098899) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is 4-[1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
PubChem CID119098899
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC Name4-[1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2cc(C(C)(C)C)ccn2)nc(-c2ccc(C(C)(O)C3CCC(C(=O)O)CC3)nc2)c1
InChIInChI=1S/C29H36N4O3/c1-18-14-23(32-26(15-18)33-25-16-22(12-13-30-25)28(2,3)4)20-8-11-24(31-17-20)29(5,36)21-9-6-19(7-10-21)27(34)35/h8,11-17,19,21,36H,6-7,9-10H2,1-5H3,(H,34,35)(H,30,32,33)
InChIKeyRIIFTSDEMDVHQL-UHFFFAOYSA-N
XLogP5.99
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid (CID 119098899) is 4-[1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid is Cc1cc(Nc2cc(C(C)(C)C)ccn2)nc(-c2ccc(C(C)(O)C3CCC(C(=O)O)CC3)nc2)c1.
What is the InChIKey of 4-[1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
The InChIKey is RIIFTSDEMDVHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-18-14-23(32-26(15-18)33-25-16-22(12-13-30-25)28(2,3)4)20-8-11-24(31-17-20)29(5,36)21-9-6-19(7-10-21)27(34)35/h8,11-17,19,21,36H,6-7,9-10H2,1-5H3,(H,34,35)(H,30,32,33).
What are the key properties of 4-[1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
4-[1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid has a molecular weight of 488.63 g/mol, XLogP of 5.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 119098899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).