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

C27H26N2O3 — CID 19233040

IUPACpropan-2-yl 4-[[(8-hydroxy-2-methylquinolin-7-yl)-phenylmethyl]amino]benzoate
SMILESCc1ccc2ccc(C(Nc3ccc(C(=O)OC(C)C)cc3)c3ccccc3)c(O)c2n1
InChIInChI=1S/C27H26N2O3/c1-17(2)32-27(31)21-11-14-22(15-12-21)29-24(19-7-5-4-6-8-19)23-16-13-20-10-9-18(3)28-25(20)26(23)30/h4-17,24,29-30H,1-3H3
InChIKeyOSWLLKRBZYVWMM-UHFFFAOYSA-N
MW426.52 g/mol
LogP6.02
Rot. Bonds6

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

propan-2-yl 4-[[(8-hydroxy-2-methylquinolin-7-yl)-phenylmethyl]amino]benzoate (PubChem CID 19233040) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is propan-2-yl 4-[[(8-hydroxy-2-methylquinolin-7-yl)-phenylmethyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[(8-hydroxy-2-methylquinolin-7-yl)-phenylmethyl]amino]benzoate
PubChem CID19233040
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Namepropan-2-yl 4-[[(8-hydroxy-2-methylquinolin-7-yl)-phenylmethyl]amino]benzoate
SMILESCc1ccc2ccc(C(Nc3ccc(C(=O)OC(C)C)cc3)c3ccccc3)c(O)c2n1
InChIInChI=1S/C27H26N2O3/c1-17(2)32-27(31)21-11-14-22(15-12-21)29-24(19-7-5-4-6-8-19)23-16-13-20-10-9-18(3)28-25(20)26(23)30/h4-17,24,29-30H,1-3H3
InChIKeyOSWLLKRBZYVWMM-UHFFFAOYSA-N
XLogP6.02
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-pyridin-4-ylmethyl]amino]benzoate
CID 19233043
7-[anilino-(4-fluorophenyl)methyl]-2-methylquinolin-8-ol
CID 19233140
2-methyl-7-[(4-propan-2-yloxyanilino)-pyridin-4-ylmethyl]quinolin-8-ol
CID 19233215
2-ethoxyethyl 3-[[(8-hydroxy-2-methylquinolin-7-yl)-phenylmethyl]amino]benzoate
CID 19233096
propan-2-yl 4-[[furan-2-yl-(8-hydroxyquinolin-7-yl)methyl]amino]benzoate
CID 19233038
2-methoxyethyl 4-[[(8-hydroxy-2-methylquinolin-7-yl)-pyridin-2-ylmethyl]amino]benzoate
CID 19233013
ethyl 4-[anilino-(8-hydroxyquinolin-7-yl)methyl]benzoate
CID 23851621
2-methyl-7-[(4-methylanilino)-pyridin-3-ylmethyl]quinolin-8-ol
CID 19232813
propan-2-yl 4-(1-phenylethylamino)benzoate
CID 43226962
7-[(4-chloroanilino)-pyridin-3-ylmethyl]-2-methylquinolin-8-ol
CID 19232846
2-methyl-7-[(4-propan-2-yloxyanilino)-pyridin-2-ylmethyl]quinolin-8-ol
CID 19233213
7-[anilino-(2,4-dimethylphenyl)methyl]-2-methylquinolin-8-ol;2,2,2-trifluoroacetic acid
CID 53383539

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[(8-hydroxy-2-methylquinolin-7-yl)-phenylmethyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[(8-hydroxy-2-methylquinolin-7-yl)-phenylmethyl]amino]benzoate (CID 19233040) is propan-2-yl 4-[[(8-hydroxy-2-methylquinolin-7-yl)-phenylmethyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[(8-hydroxy-2-methylquinolin-7-yl)-phenylmethyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[(8-hydroxy-2-methylquinolin-7-yl)-phenylmethyl]amino]benzoate is Cc1ccc2ccc(C(Nc3ccc(C(=O)OC(C)C)cc3)c3ccccc3)c(O)c2n1.
What is the InChIKey of propan-2-yl 4-[[(8-hydroxy-2-methylquinolin-7-yl)-phenylmethyl]amino]benzoate?
The InChIKey is OSWLLKRBZYVWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-17(2)32-27(31)21-11-14-22(15-12-21)29-24(19-7-5-4-6-8-19)23-16-13-20-10-9-18(3)28-25(20)26(23)30/h4-17,24,29-30H,1-3H3.
What are the key properties of propan-2-yl 4-[[(8-hydroxy-2-methylquinolin-7-yl)-phenylmethyl]amino]benzoate?
propan-2-yl 4-[[(8-hydroxy-2-methylquinolin-7-yl)-phenylmethyl]amino]benzoate has a molecular weight of 426.52 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[(8-hydroxy-2-methylquinolin-7-yl)-phenylmethyl]amino]benzoate is sourced from PubChem (CID 19233040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).