6-[(8-tert-butyl-5,5-dimethyl-6H-naphthalen-2-yl)-ethylamino]pyridine-3-carboxylic acid

C24H30N2O2 — CID 10177699

IUPAC6-[(8-tert-butyl-5,5-dimethyl-6H-naphthalen-2-yl)-ethylamino]pyridine-3-carboxylic acid
SMILESCCN(c1ccc2c(c1)C(C(C)(C)C)=CCC2(C)C)c1ccc(C(=O)O)cn1
InChIInChI=1S/C24H30N2O2/c1-7-26(21-11-8-16(15-25-21)22(27)28)17-9-10-20-18(14-17)19(23(2,3)4)12-13-24(20,5)6/h8-12,14-15H,7,13H2,1-6H3,(H,27,28)
InChIKeyYXTCBQDUTPIAPT-UHFFFAOYSA-N
MW378.52 g/mol
LogP6.05
Rot. Bonds4

About 6-[(8-tert-butyl-5,5-dimethyl-6H-naphthalen-2-yl)-ethylamino]pyridine-3-carboxylic acid

6-[(8-tert-butyl-5,5-dimethyl-6H-naphthalen-2-yl)-ethylamino]pyridine-3-carboxylic acid (PubChem CID 10177699) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 6-[(8-tert-butyl-5,5-dimethyl-6H-naphthalen-2-yl)-ethylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(8-tert-butyl-5,5-dimethyl-6H-naphthalen-2-yl)-ethylamino]pyridine-3-carboxylic acid
PubChem CID10177699
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name6-[(8-tert-butyl-5,5-dimethyl-6H-naphthalen-2-yl)-ethylamino]pyridine-3-carboxylic acid
SMILESCCN(c1ccc2c(c1)C(C(C)(C)C)=CCC2(C)C)c1ccc(C(=O)O)cn1
InChIInChI=1S/C24H30N2O2/c1-7-26(21-11-8-16(15-25-21)22(27)28)17-9-10-20-18(14-17)19(23(2,3)4)12-13-24(20,5)6/h8-12,14-15H,7,13H2,1-6H3,(H,27,28)
InChIKeyYXTCBQDUTPIAPT-UHFFFAOYSA-N
XLogP6.05
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(8-tert-butyl-5,5-dimethyl-6H-naphthalen-2-yl)-ethylamino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(8-tert-butyl-5,5-dimethyl-6H-naphthalen-2-yl)-ethylamino]pyridine-3-carboxylic acid (CID 10177699) is 6-[(8-tert-butyl-5,5-dimethyl-6H-naphthalen-2-yl)-ethylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(8-tert-butyl-5,5-dimethyl-6H-naphthalen-2-yl)-ethylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(8-tert-butyl-5,5-dimethyl-6H-naphthalen-2-yl)-ethylamino]pyridine-3-carboxylic acid is CCN(c1ccc2c(c1)C(C(C)(C)C)=CCC2(C)C)c1ccc(C(=O)O)cn1.
What is the InChIKey of 6-[(8-tert-butyl-5,5-dimethyl-6H-naphthalen-2-yl)-ethylamino]pyridine-3-carboxylic acid?
The InChIKey is YXTCBQDUTPIAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-7-26(21-11-8-16(15-25-21)22(27)28)17-9-10-20-18(14-17)19(23(2,3)4)12-13-24(20,5)6/h8-12,14-15H,7,13H2,1-6H3,(H,27,28).
What are the key properties of 6-[(8-tert-butyl-5,5-dimethyl-6H-naphthalen-2-yl)-ethylamino]pyridine-3-carboxylic acid?
6-[(8-tert-butyl-5,5-dimethyl-6H-naphthalen-2-yl)-ethylamino]pyridine-3-carboxylic acid has a molecular weight of 378.52 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(8-tert-butyl-5,5-dimethyl-6H-naphthalen-2-yl)-ethylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 10177699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).