methyl 4-[(6-isocyanoquinolin-4-yl)amino]benzoate

C18H13N3O2 — CID 176585499

IUPACmethyl 4-[(6-isocyanoquinolin-4-yl)amino]benzoate
SMILES[C-]#[N+]c1ccc2nccc(Nc3ccc(C(=O)OC)cc3)c2c1
InChIInChI=1S/C18H13N3O2/c1-19-14-7-8-16-15(11-14)17(9-10-20-16)21-13-5-3-12(4-6-13)18(22)23-2/h3-11H,2H3,(H,20,21)
InChIKeyTZGFEQASXZXEOO-UHFFFAOYSA-N
MW303.32 g/mol
LogP4.32
Rot. Bonds3

About methyl 4-[(6-isocyanoquinolin-4-yl)amino]benzoate

methyl 4-[(6-isocyanoquinolin-4-yl)amino]benzoate (PubChem CID 176585499) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is methyl 4-[(6-isocyanoquinolin-4-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(6-isocyanoquinolin-4-yl)amino]benzoate
PubChem CID176585499
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Namemethyl 4-[(6-isocyanoquinolin-4-yl)amino]benzoate
SMILES[C-]#[N+]c1ccc2nccc(Nc3ccc(C(=O)OC)cc3)c2c1
InChIInChI=1S/C18H13N3O2/c1-19-14-7-8-16-15(11-14)17(9-10-20-16)21-13-5-3-12(4-6-13)18(22)23-2/h3-11H,2H3,(H,20,21)
InChIKeyTZGFEQASXZXEOO-UHFFFAOYSA-N
XLogP4.32
TPSA55.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(7-bromoquinolin-4-yl)amino]benzoate
CID 50877245
methyl 4-[(7-ethoxyquinolin-4-yl)amino]benzoate
CID 66487273
ethyl 4-[(6-fluoroquinolin-4-yl)amino]benzoate
CID 39850527
methyl 4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylate
CID 157189950
methyl 3-[(6-fluoroquinolin-4-yl)amino]-4-methylbenzoate
CID 157042958
methyl 4-[[5-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylate
CID 130249565
methyl 4-[[5-[(4-anilinophenyl)carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylate
CID 170005441
N-[3-[(6-isocyanoquinolin-4-yl)amino]phenyl]-4-(pyridin-4-ylamino)benzenesulfonamide
CID 171750577
methyl 3-isocyanobenzoate
CID 2759890
4-[[6-(dimethylamino)quinolin-4-yl]amino]-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide;4-[(6-fluoroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide;4-[(6-isocyanoquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide;4-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
CID 160963427
4-[(6,7-diethoxyquinolin-4-yl)amino]benzamide
CID 50877965
methyl 4-[(6-chloro-2-methylquinolin-4-yl)amino]benzoate
CID 696493

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-isocyanoquinolin-4-yl)amino]benzoate?
The IUPAC name of methyl 4-[(6-isocyanoquinolin-4-yl)amino]benzoate (CID 176585499) is methyl 4-[(6-isocyanoquinolin-4-yl)amino]benzoate.
What is the SMILES notation for methyl 4-[(6-isocyanoquinolin-4-yl)amino]benzoate?
The canonical SMILES for methyl 4-[(6-isocyanoquinolin-4-yl)amino]benzoate is [C-]#[N+]c1ccc2nccc(Nc3ccc(C(=O)OC)cc3)c2c1.
What is the InChIKey of methyl 4-[(6-isocyanoquinolin-4-yl)amino]benzoate?
The InChIKey is TZGFEQASXZXEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2/c1-19-14-7-8-16-15(11-14)17(9-10-20-16)21-13-5-3-12(4-6-13)18(22)23-2/h3-11H,2H3,(H,20,21).
What are the key properties of methyl 4-[(6-isocyanoquinolin-4-yl)amino]benzoate?
methyl 4-[(6-isocyanoquinolin-4-yl)amino]benzoate has a molecular weight of 303.32 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-isocyanoquinolin-4-yl)amino]benzoate is sourced from PubChem (CID 176585499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).