6-[[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-(2-phenoxyacetyl)amino]hexylazanium

C24H31N4O3+ — CID 135772103

IUPAC6-[[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-(2-phenoxyacetyl)amino]hexylazanium
SMILESC[C@H](c1nc2ccccc2c(=O)[nH]1)N(CCCCCC[NH3+])C(=O)COc1ccccc1
InChIInChI=1S/C24H30N4O3/c1-18(23-26-21-14-8-7-13-20(21)24(30)27-23)28(16-10-3-2-9-15-25)22(29)17-31-19-11-5-4-6-12-19/h4-8,11-14,18H,2-3,9-10,15-17,25H2,1H3,(H,26,27,30)/p+1/t18-/m1/s1
InChIKeyVPHBCTUHBJKJNG-GOSISDBHSA-O
MW423.54 g/mol
LogP2.69
Rot. Bonds11

About 6-[[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-(2-phenoxyacetyl)amino]hexylazanium

6-[[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-(2-phenoxyacetyl)amino]hexylazanium (PubChem CID 135772103) has the molecular formula C24H31N4O3+ and a molecular weight of 423.54 g/mol. Its IUPAC name is 6-[[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-(2-phenoxyacetyl)amino]hexylazanium.

Molecular Properties

Compound Name6-[[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-(2-phenoxyacetyl)amino]hexylazanium
PubChem CID135772103
Molecular FormulaC24H31N4O3+
Molecular Weight423.54 g/mol
Exact Mass423.24
IUPAC Name6-[[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-(2-phenoxyacetyl)amino]hexylazanium
SMILESC[C@H](c1nc2ccccc2c(=O)[nH]1)N(CCCCCC[NH3+])C(=O)COc1ccccc1
InChIInChI=1S/C24H30N4O3/c1-18(23-26-21-14-8-7-13-20(21)24(30)27-23)28(16-10-3-2-9-15-25)22(29)17-31-19-11-5-4-6-12-19/h4-8,11-14,18H,2-3,9-10,15-17,25H2,1H3,(H,26,27,30)/p+1/t18-/m1/s1
InChIKeyVPHBCTUHBJKJNG-GOSISDBHSA-O
XLogP2.69
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-(3-phenylpropanoyl)amino]hexylazanium
CID 135622605
6-[(3-chlorobenzoyl)-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]amino]hexylazanium
CID 135619400
N-(6-aminohexyl)-3,5,5-trimethyl-N-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]hexanamide
CID 135533966
2-[(1S)-1-[methyl(3-phenoxypropyl)amino]ethyl]-3H-quinazolin-4-one
CID 135948668
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-phenoxyacetate
CID 135582860
1-(6-aminohexyl)-3-(2,6-dimethylphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea
CID 135449474
1-(6-aminohexyl)-3-(3-methoxyphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea
CID 135500162
N-(6-aminohexyl)-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]cyclopentanecarboxamide
CID 135619367
(E)-N-(6-aminohexyl)-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-3-phenylprop-2-enamide
CID 135622575
N-butyl-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-2-phenoxyacetamide
CID 42711517
1-(6-aminohexyl)-3-naphthalen-1-yl-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea
CID 135516976
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate
CID 135817601

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-(2-phenoxyacetyl)amino]hexylazanium?
The IUPAC name of 6-[[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-(2-phenoxyacetyl)amino]hexylazanium (CID 135772103) is 6-[[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-(2-phenoxyacetyl)amino]hexylazanium.
What is the SMILES notation for 6-[[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-(2-phenoxyacetyl)amino]hexylazanium?
The canonical SMILES for 6-[[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-(2-phenoxyacetyl)amino]hexylazanium is C[C@H](c1nc2ccccc2c(=O)[nH]1)N(CCCCCC[NH3+])C(=O)COc1ccccc1.
What is the InChIKey of 6-[[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-(2-phenoxyacetyl)amino]hexylazanium?
The InChIKey is VPHBCTUHBJKJNG-GOSISDBHSA-O. The full InChI is InChI=1S/C24H30N4O3/c1-18(23-26-21-14-8-7-13-20(21)24(30)27-23)28(16-10-3-2-9-15-25)22(29)17-31-19-11-5-4-6-12-19/h4-8,11-14,18H,2-3,9-10,15-17,25H2,1H3,(H,26,27,30)/p+1/t18-/m1/s1.
What are the key properties of 6-[[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-(2-phenoxyacetyl)amino]hexylazanium?
6-[[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-(2-phenoxyacetyl)amino]hexylazanium has a molecular weight of 423.54 g/mol, XLogP of 2.69, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-(2-phenoxyacetyl)amino]hexylazanium is sourced from PubChem (CID 135772103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).