propan-2-yl 4-[[(8-hydroxy-2-methylquinolin-7-yl)-pyridin-4-ylmethyl]amino]benzoate

C26H25N3O3 — CID 19233043

IUPACpropan-2-yl 4-[[(8-hydroxy-2-methylquinolin-7-yl)-pyridin-4-ylmethyl]amino]benzoate
SMILESCc1ccc2ccc(C(Nc3ccc(C(=O)OC(C)C)cc3)c3ccncc3)c(O)c2n1
InChIInChI=1S/C26H25N3O3/c1-16(2)32-26(31)20-6-9-21(10-7-20)29-23(19-12-14-27-15-13-19)22-11-8-18-5-4-17(3)28-24(18)25(22)30/h4-16,23,29-30H,1-3H3
InChIKeyLXVVIOAYUSHYKS-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.41
Rot. Bonds6

About propan-2-yl 4-[[(8-hydroxy-2-methylquinolin-7-yl)-pyridin-4-ylmethyl]amino]benzoate

propan-2-yl 4-[[(8-hydroxy-2-methylquinolin-7-yl)-pyridin-4-ylmethyl]amino]benzoate (PubChem CID 19233043) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is propan-2-yl 4-[[(8-hydroxy-2-methylquinolin-7-yl)-pyridin-4-ylmethyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[(8-hydroxy-2-methylquinolin-7-yl)-pyridin-4-ylmethyl]amino]benzoate
PubChem CID19233043
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Namepropan-2-yl 4-[[(8-hydroxy-2-methylquinolin-7-yl)-pyridin-4-ylmethyl]amino]benzoate
SMILESCc1ccc2ccc(C(Nc3ccc(C(=O)OC(C)C)cc3)c3ccncc3)c(O)c2n1
InChIInChI=1S/C26H25N3O3/c1-16(2)32-26(31)20-6-9-21(10-7-20)29-23(19-12-14-27-15-13-19)22-11-8-18-5-4-17(3)28-24(18)25(22)30/h4-16,23,29-30H,1-3H3
InChIKeyLXVVIOAYUSHYKS-UHFFFAOYSA-N
XLogP5.41
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 4-[[(8-hydroxy-2-methylquinolin-7-yl)-phenylmethyl]amino]benzoate
CID 19233040
2-methyl-7-[(4-propan-2-yloxyanilino)-pyridin-4-ylmethyl]quinolin-8-ol
CID 19233215
7-[(3,4-dimethoxyanilino)-pyridin-4-ylmethyl]-2-methylquinolin-8-ol
CID 19233281
propan-2-yl 4-[[furan-2-yl-(8-hydroxyquinolin-7-yl)methyl]amino]benzoate
CID 19233038
2-methyl-7-[pyridin-4-yl-[3-(trifluoromethyl)anilino]methyl]quinolin-8-ol
CID 19232901
2-methoxyethyl 4-[[(8-hydroxy-2-methylquinolin-7-yl)-pyridin-2-ylmethyl]amino]benzoate
CID 19233013
7-[(4-chloroanilino)-pyridin-3-ylmethyl]-2-methylquinolin-8-ol
CID 19232846
7-[(4-ethoxyanilino)-pyridin-4-ylmethyl]quinolin-8-ol
CID 16644263
7-[anilino-(4-fluorophenyl)methyl]-2-methylquinolin-8-ol
CID 19233140
ethyl 4-[anilino-(8-hydroxyquinolin-7-yl)methyl]benzoate
CID 23851621
2-methyl-7-[(4-propan-2-yloxyanilino)-pyridin-2-ylmethyl]quinolin-8-ol
CID 19233213
2-ethoxyethyl 3-[[(8-hydroxy-2-methylquinolin-7-yl)-phenylmethyl]amino]benzoate
CID 19233096

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[(8-hydroxy-2-methylquinolin-7-yl)-pyridin-4-ylmethyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[(8-hydroxy-2-methylquinolin-7-yl)-pyridin-4-ylmethyl]amino]benzoate (CID 19233043) is propan-2-yl 4-[[(8-hydroxy-2-methylquinolin-7-yl)-pyridin-4-ylmethyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[(8-hydroxy-2-methylquinolin-7-yl)-pyridin-4-ylmethyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[(8-hydroxy-2-methylquinolin-7-yl)-pyridin-4-ylmethyl]amino]benzoate is Cc1ccc2ccc(C(Nc3ccc(C(=O)OC(C)C)cc3)c3ccncc3)c(O)c2n1.
What is the InChIKey of propan-2-yl 4-[[(8-hydroxy-2-methylquinolin-7-yl)-pyridin-4-ylmethyl]amino]benzoate?
The InChIKey is LXVVIOAYUSHYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-16(2)32-26(31)20-6-9-21(10-7-20)29-23(19-12-14-27-15-13-19)22-11-8-18-5-4-17(3)28-24(18)25(22)30/h4-16,23,29-30H,1-3H3.
What are the key properties of propan-2-yl 4-[[(8-hydroxy-2-methylquinolin-7-yl)-pyridin-4-ylmethyl]amino]benzoate?
propan-2-yl 4-[[(8-hydroxy-2-methylquinolin-7-yl)-pyridin-4-ylmethyl]amino]benzoate has a molecular weight of 427.50 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[(8-hydroxy-2-methylquinolin-7-yl)-pyridin-4-ylmethyl]amino]benzoate is sourced from PubChem (CID 19233043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).